Molecule card · MolClass #32385
49729322
49729322: 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
- 49729322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32385
- InChIKey
- Not recorded
- Canonical SMILES
- N#Cc2ccc3[nH]c(CO)c(c1ccccc1)c3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[nH]c3ccccc32
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.
- Fluvastatin sodium salt#1825
- 93957-55-2#6405
- 93957-55-2#8172
- 3616839#12112
- 103293858#25321
- 49678775#33834
- 17386740#42595
- [Na+].[O-]C(=O)CC(O)CC(O)C=Cc1n(C(C)C)c2ccccc2c1c1ccc(F)cc1#155028
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.955
- 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 · 49729322