Molecule card · MolClass #31357
4258497
4258497: 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
- 4258497Antifungal Pump Inhibitors · compound_name4258497Mitochondrial Fusion · compound_name
- MolClass ID
- 31357
- InChIKey
- ISBBIWFOLQUSHR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2CC=C(CC2(C(=O)Nc1nccs1))Cl
- Standard InChI
- InChI=1S/C13H15ClN2O3S/c1-2-19-12(18)9-4-3-8(14)7-10(9)11(17)16-13-15-5-6-20-13/h3,5-6,9-10H,2,4,7H2,1H3,(H,15,16,17)
- Stored Murcko scaffold
- n1ccsc1N[CH]C2CC=CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.789 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.655
- 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 · 4258497
Mitochondrial Fusion
Dataset #19 · 4258497