Molecule card · MolClass #33177
24816209
24816209: 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
- 24816209Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33177
- InChIKey
- SYMZLNUWBPNEIT-SQFISAMPSA-N
- Canonical SMILES
- CCOC(=O)C2=C(C)N(C)C(=NC(=O)c1ccc(Cl)s1)S2
- Standard InChI
- InChI=1S/C13H13ClN2O3S2/c1-4-19-12(18)10-7(2)16(3)13(21-10)15-11(17)8-5-6-9(14)20-8/h5-6H,4H2,1-3H3/b15-13-
- Stored Murcko scaffold
- N([CH]c1sccc1)=C2SC=CN2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.703
- 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 · 24816209