Molecule card · MolClass #30444
4264217
4264217: 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
- 4264217Antifungal Pump Inhibitors · compound_name4264217Mitochondrial Fusion · compound_name
- MolClass ID
- 30444
- InChIKey
- LEWLMDYUEBAULC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2cccc(c2(n1))S(=O)(=O)n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C15H15N3O2S/c1-10-7-8-13-5-4-6-14(15(13)16-10)21(19,20)18-12(3)9-11(2)17-18/h4-9H,1-3H3
- Stored Murcko scaffold
- n1cccc2cccc(Sn3nccc3)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.479
- 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 · 4264217
Mitochondrial Fusion
Dataset #19 · 4264217