Molecule card · MolClass #32317
26659134
26659134: 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
- 26659134Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32317
- InChIKey
- XDHMTRGJMDBJTH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))c3cc(O)cc2c3(OC(=O)S2)
- Standard InChI
- InChI=1S/C15H12O3S/c1-8-3-4-10(5-9(8)2)12-6-11(16)7-13-14(12)18-15(17)19-13/h3-7,16H,1-2H3
- Stored Murcko scaffold
- O1[CH]Sc2cccc(-c3ccccc3)c12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.162
- 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 · 26659134