Molecule card · MolClass #32426
24781317
24781317: 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
- 24781317Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32426
- InChIKey
- LGNHQCPGFAVBQG-UNMCSNQZSA-N
- Canonical SMILES
- COc1cccc(c1)CC2(CO)(CCN(CC2)CC3=CCC4CC3C4(C)(C))
- Standard InChI
- InChI=1S/C24H35NO2/c1-23(2)20-8-7-19(22(23)14-20)16-25-11-9-24(17-26,10-12-25)15-18-5-4-6-21(13-18)27-3/h4-7,13,20,22,26H,8-12,14-17H2,1-3H3/t20-,22-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC2CCN(CC3=CCC4CC3C4)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.642
- 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 · 24781317