Molecule card · MolClass #31288
4248852
4248852: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4248852Antifungal Pump Inhibitors · compound_name4248852Mitochondrial Fusion · compound_name
- MolClass ID
- 31288
- InChIKey
- KYWURIQWAYGWHT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2=C(C)C(=O)N(CC(=O)O)S2(=O)(=O)
- Standard InChI
- InChI=1S/C13H13NO5S/c1-8-3-5-10(6-4-8)12-9(2)13(17)14(7-11(15)16)20(12,18)19/h3-6H,7H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- n1sc(cc1)-c2ccccc2
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.
- 4246858#42492
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.345
- 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 · 4248852
Mitochondrial Fusion
Dataset #19 · 4248852