Molecule card · MolClass #27440
24781508
24781508: 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
- 24781508Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27440
- InChIKey
- Not recorded
- Canonical SMILES
- COc1cc(cc(c1)OC)CN3CCNC(=O)C3(CC(=O)N(C)Cc2ncc[nH]2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc[nH]c1C[N][CH]CC2[CH]NCCN2Cc3ccccc3
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.
- 24781539#38343
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.2
- 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 · 24781508