Molecule card · MolClass #30849
7976138
7976138: 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
- 7976138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30849
- InChIKey
- BANBAKFJZYPYHY-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2c(C)oc(C)c2(CSCc1ccc(o1)C(=O)O)
- Standard InChI
- InChI=1S/C15H16O5S/c1-8(16)14-10(3)19-9(2)12(14)7-21-6-11-4-5-13(20-11)15(17)18/h4-5H,6-7H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- o1ccc(c1)CSCc2occc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 105.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.435
- 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 · 7976138