Molecule card · MolClass #31099
26731193
26731193: 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
- 26731193Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31099
- InChIKey
- CWANZJJCFKVVDR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3nc(C)sc3(c1ccnn1S(=O)(=O)c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C17H17N3O4S2/c1-4-24-17(21)15-16(25-12(3)19-15)14-9-10-18-20(14)26(22,23)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3
- Stored Murcko scaffold
- n1csc(c1)-c2ccnn2Sc3ccccc3
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
- 6
- 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
- 127.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.773
- 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 · 26731193