Molecule card · MolClass #42858
22400843
22400843: 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
- 22400843Mitochondrial Fusion · compound_name
- MolClass ID
- 42858
- InChIKey
- LHSCCBOYRHOUSA-OBGWFSINSA-N
- Canonical SMILES
- COC(=O)C2CC(=NNS(=O)(=O)c1ccc(C)cc1)c3ccsc3(C2)
- Standard InChI
- InChI=1S/C17H18N2O4S2/c1-11-3-5-13(6-4-11)25(21,22)19-18-15-9-12(17(20)23-2)10-16-14(15)7-8-24-16/h3-8,12,19H,9-10H2,1-2H3/b18-15+
- Stored Murcko scaffold
- N(NSc1ccccc1)=C2c3ccsc3CCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.06
- 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 · 22400843