Molecule card · MolClass #41789
24840332
24840332: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24840332Mitochondrial Fusion · compound_name
- MolClass ID
- 41789
- InChIKey
- KKIPQYKRZMFWTF-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)c2c(C)c(C(N)=O)sc2(NC(=O)CSc1cccc[n+]1([O-]))
- Standard InChI
- InChI=1S/C17H19N3O6S2/c1-10-13(17(23)26-8-7-25-2)16(28-14(10)15(18)22)19-11(21)9-27-12-5-3-4-6-20(12)24/h3-6H,7-9H2,1-2H3,(H2,18,22)(H,19,21)
- Stored Murcko scaffold
- s1cccc1N[CH]CSc2cccc[nH+]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 188.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.854
- 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.
Mitochondrial Fusion
Dataset #19 · 24840332