Molecule card · MolClass #28856
24808463
24808463: 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
- 24808463Antifungal Pump Inhibitors · compound_name24808463Mitochondrial Fusion · compound_name
- MolClass ID
- 28856
- InChIKey
- OZWDIXKNCOFZOZ-NTMALXAHSA-N
- Canonical SMILES
- CC2(C)(NC(C)(C)C(=Cc1cccs1)C(=O)C2(=O))
- Standard InChI
- InChI=1S/C14H17NO2S/c1-13(2)10(8-9-6-5-7-18-9)11(16)12(17)14(3,4)15-13/h5-8,15H,1-4H3/b10-8-
- Stored Murcko scaffold
- s1cccc1C=C2[CH][CH]CNC2
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
- 3
- 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
- 74.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.477
- 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 · 24808463
Mitochondrial Fusion
Dataset #19 · 24808463