Molecule card · MolClass #28583
14742259
14742259: 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
- 14742259Antifungal Pump Inhibitors · compound_name14742259Mitochondrial Fusion · compound_name
- MolClass ID
- 28583
- InChIKey
- WFCQSJHRCDPGEU-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(N=C(c1cccs1)C(C)(C)N2(O))
- Standard InChI
- InChI=1S/C11H16N2OS/c1-10(2)9(8-6-5-7-15-8)12-11(3,4)13(10)14/h5-7,14H,1-4H3
- Stored Murcko scaffold
- N1=C(c2sccc2)CNC1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.005
- 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 · 14742259
Mitochondrial Fusion
Dataset #19 · 14742259