Molecule card · MolClass #43271
4264721
4264721: 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
- 4264721Mitochondrial Fusion · compound_name
- MolClass ID
- 43271
- InChIKey
- ZKCDATHUKUSBKO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c2cn(nc2(N))S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C17H17N3O3S/c1-12-7-9-13(10-8-12)24(21,22)20-11-15(17(18)19-20)14-5-3-4-6-16(14)23-2/h3-11H,1-2H3,(H2,18,19)
- Stored Murcko scaffold
- n1cc(cn1Sc2ccccc2)-c3ccccc3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.362
- 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 · 4264721