Molecule card · MolClass #28766
24824391
24824391: 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
- 24824391Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28766
- InChIKey
- Not recorded
- Canonical SMILES
- OC=3C=CN(CCc1c[nH]cn1)C(=O)C=3(Cc2ccccc2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CCN2C=CC=C([CH]2)Cc3ccccc3
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.
- 24824391#36302
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.79
- 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 · 24824391