Molecule card · MolClass #30646
22409893
22409893: 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
- 22409893Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30646
- InChIKey
- GSXYVHWRDWQGOJ-LZYBPNLTSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)cc(N=Cc1ccc(O)cc1(O))s2
- Standard InChI
- InChI=1S/C15H15NO4S/c1-3-20-15(19)14-9(2)6-13(21-14)16-8-10-4-5-11(17)7-12(10)18/h4-8,17-18H,3H2,1-2H3/b16-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.161
- 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 · 22409893