Molecule card · MolClass #30745
14730759
14730759: 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
- 14730759Antifungal Pump Inhibitors · compound_name14730759Mitochondrial Fusion · compound_name
- MolClass ID
- 30745
- InChIKey
- BUKMGKBFWUVKTO-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(c1ccccc12)SCC(N)=O
- Standard InChI
- InChI=1S/C11H12N2OS/c1-13-6-10(15-7-11(12)14)8-4-2-3-5-9(8)13/h2-6H,7H2,1H3,(H2,12,14)
- Stored Murcko scaffold
- c1ccc2[nH]ccc2c1
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.
- LOPAC 00650#14
- LOPAC 00557#30
- LOPAC 00362#40
- LOPAC 00682#67
- LOPAC 00743#137
- LOPAC 00421#303
- LOPAC 00498#306
- LOPAC 00871#360
- LOPAC 00544#549
- LOPAC 00976#552
- LOPAC 00939#554
- LOPAC 00552#567
- LOPAC 00551#576
- LOPAC 01030#675
- LOPAC 00520#719
- LOPAC 01058#721
- LOPAC 00518#743
- LOPAC 00519#753
- LOPAC 00140#882
- LOPAC 00504#950
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 73.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.565
- 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 · 14730759
Mitochondrial Fusion
Dataset #19 · 14730759