Molecule card · MolClass #31906
852409
852409: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 852409Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31906
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(F)c(c1)C3C(C#N)=C(N)Oc2[nH]nc(c23)C(C)(C)C
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3ccccc3)[nH]1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.362
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 852409