Molecule card · MolClass #32532
49720439
49720439: 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
- 49720439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32532
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)NC2CCCN(C2)C(=O)CCc3cn[nH]c3
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(c[nH]1)CC[CH]N2CCCC(Nc3ccccc3)C2
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
- 4
- 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
- 70.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.191
- 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 · 49720439