Molecule card · MolClass #33133
24817857
24817857: 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
- 24817857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33133
- InChIKey
- XCXDDWYVBPSBBZ-BQYQJAHWSA-N
- Canonical SMILES
- CN(C)C=CC(=O)c2ccccc2(OCc1cnc(Cl)s1)
- Standard InChI
- InChI=1S/C15H15ClN2O2S/c1-18(2)8-7-13(19)12-5-3-4-6-14(12)20-10-11-9-17-15(16)21-11/h3-9H,10H2,1-2H3/b8-7+
- Stored Murcko scaffold
- n1csc(c1)COc2ccccc2
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.
- 1911578#18461
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.811 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.506
- 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 · 24817857