Molecule card · MolClass #33572
4244328
4244328: 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
- 4244328Antifungal Pump Inhibitors · compound_name4244328Mitochondrial Fusion · compound_name
- MolClass ID
- 33572
- InChIKey
- NSPMXKUWUQZFIF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)C2N(C(C)=O)C(CS2)C(=O)O
- Standard InChI
- InChI=1S/C13H15NO3S/c1-8-4-3-5-10(6-8)12-14(9(2)15)11(7-18-12)13(16)17/h3-6,11-12H,7H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- [N]1CCSC1c2ccccc2
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.
- 83473-93-2#2864
- 101910-34-3#3574
- 80830-42-8#4462
- 80830-42-8#8348
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 82.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 4244328
Mitochondrial Fusion
Dataset #19 · 4244328