Molecule card · MolClass #32906
24800131
24800131: 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
- 24800131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32906
- InChIKey
- UOUHPWBPTRVDLO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(CC2(CO)(CCCN(Cc1ccc(cc1)C#CC(C)(C)O)C2))
- Standard InChI
- InChI=1S/C26H33NO2/c1-21-7-4-5-8-24(21)17-26(20-28)14-6-16-27(19-26)18-23-11-9-22(10-12-23)13-15-25(2,3)29/h4-5,7-12,28-29H,6,14,16-20H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCC(Cc3ccccc3)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
- 3
- 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
- 43.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.564
- 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 · 24800131