Molecule card · MolClass #32871
24798636
24798636: 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
- 24798636Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32871
- InChIKey
- MEMVSHFPBHRFTB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)CC4(CO)(CCCN(Cc3c(nc(N2CCCC2)s3)Cl)C4)
- Standard InChI
- InChI=1S/C22H30ClN3O2S/c1-28-18-7-4-6-17(12-18)13-22(16-27)8-5-9-25(15-22)14-19-20(23)24-21(29-19)26-10-2-3-11-26/h4,6-7,12,27H,2-3,5,8-11,13-16H2,1H3
- Stored Murcko scaffold
- n1cc(sc1N2CCCC2)CN3CCCC(Cc4ccccc4)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.012 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.535
- 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 · 24798636