Molecule card · MolClass #49880
22414796
22414796: 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
- 22414796Mitochondrial Fusion · compound_name
- MolClass ID
- 49880
- InChIKey
- BDHAVMZIEHDUSJ-RGEXLXHISA-N
- Canonical SMILES
- NNC(=O)C(=NNc1ccccc1)S(=O)(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C14H13ClN4O3S/c15-10-6-8-12(9-7-10)23(21,22)14(13(20)17-16)19-18-11-4-2-1-3-5-11/h1-9,18H,16H2,(H,17,20)/b19-14-
- Stored Murcko scaffold
- N(=CSc1ccccc1)Nc2ccccc2
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.
- KM 00691#67347
- KM 00694#80503
- N#CC(=NNc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1#150816
- N#CC(=NNc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1#150817
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.798 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.646
- 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 · 22414796