Molecule card · MolClass #29958
24814910
24814910: 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
- 24814910Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29958
- InChIKey
- GYKQSBYFQUKPGP-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C3=C(C1)OC(=O)CC3(c2cccs2))
- Standard InChI
- InChI=1S/C15H16O3S/c1-15(2)7-10(16)14-9(12-4-3-5-19-12)6-13(17)18-11(14)8-15/h3-5,9H,6-8H2,1-2H3
- Stored Murcko scaffold
- O1[CH]CC(c2sccc2)C=3[CH]CCCC13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.669
- 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 · 24814910