Molecule card · MolClass #48422
17410650
17410650: 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
- 17410650Mitochondrial Fusion · compound_name
- MolClass ID
- 48422
- InChIKey
- HJBPBLPAKJCYOE-YBFXNURJSA-N
- Canonical SMILES
- CN(C)C=NC(=O)c1ccc(c(c1)CS(=O)(=O)c2ccc(cc2)Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H16ClN3O5S/c1-20(2)11-19-17(22)12-3-8-16(21(23)24)13(9-12)10-27(25,26)15-6-4-14(18)5-7-15/h3-9,11H,10H2,1-2H3/b19-11+
- Stored Murcko scaffold
- S(c1ccccc1)Cc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.811
- 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 · 17410650