ClassyFire Classify By Inchikey
Classify a chemical structure into the ClassyFire ChemOnt chemical taxonomy by its InChIKey. Returns the hierarchical classification (kingdom -> superclass -> class -> subclass -> direct parent), intermediate ontology nodes, molecular framework, structural substituents, and a textual description. Use to assign a compound to a standardized chemical class for grouping, filtering, or annotation. Requires a full InChIKey (compute it from a structure via OPSIN/PubChem/RDKit first). Only previously-c…
Overview
Classify a chemical structure into the ClassyFire ChemOnt chemical taxonomy by its InChIKey. Returns the hierarchical classification (kingdom -> superclass -> class -> subclass -> direct parent), intermediate ontology nodes, molecular framework, structural substituents, and a textual description. Use to assign a compound to a standardized chemical class for grouping, filtering, or annotation. Requires a full InChIKey (compute it from a structure via OPSIN/PubChem/RDKit first). Only previously-classified structures are available through this instant cache lookup. No API key required.
Schema
JSON Schema the agent (or your API call) must match.
View JSON schemaExpandCollapse
Examples (1)
Default ClassyFire Classify By Inchikey call
Public-safe example · rate-limited
Identifiers
- Catalog ID
- tu_ClassyFire_classify_by_inchikey
- Tool name
- ClassyFire_classify_by_inchikey
- Added
- 2026-07-29 18:13Z
- Tags
- tooluniverse