Molecule card · MolClass #49983
22409867
22409867: 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
- 22409867Mitochondrial Fusion · compound_name
- MolClass ID
- 49983
- InChIKey
- ATKZLSXQEJTMEY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)S(=O)(=O)N2CCCCC2)Nc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C18H19Cl2N3O3S/c19-13-7-8-17(16(20)11-13)22-18(24)21-14-5-4-6-15(12-14)27(25,26)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2,(H2,21,22,24)
- Stored Murcko scaffold
- S(c1cccc(c1)N[CH]Nc2ccccc2)N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 22409867