Molecule card · MolClass #33016
859737
859737: 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
- 859737Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33016
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccccc1c2n[nH]c(n2)SCc3ccccn3
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1CSc2nc(n[nH]2)-c3ccccc3
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.
- 859737#42564
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.148
- 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 · 859737