Molecule card · MolClass #31732
24799257
24799257: 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
- 24799257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31732
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1cc(c(C)s1)c3nn(cc3(CNCCc2c[nH]cn2))c4ccccc4(F)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CCNCc2cn(nc2-c3cscc3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.838
- 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 · 24799257