Molecule card · MolClass #25770
24799732
24799732: 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
- 24799732Antifungal Pump Inhibitors · compound_name24799732Mitochondrial Fusion · compound_name
- MolClass ID
- 25770
- InChIKey
- WSJBSFIQUGTXOE-RFUYNDQBSA-N
- Canonical SMILES
- CN3CC2CC(c1ccc(C#CC(C)(C)O)s1)N4CCCC24(C3(=O))
- Standard InChI
- InChI=1S/C19H24N2O2S/c1-18(2,23)9-7-14-5-6-16(24-14)15-11-13-12-20(3)17(22)19(13)8-4-10-21(15)19/h5-6,13,15,23H,4,8,10-12H2,1-3H3/t13-,15-,19-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]C23N(CCC2)C(c4sccc4)CC3C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.828
- 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 · 24799732
Mitochondrial Fusion
Dataset #19 · 24799732