Molecule card · MolClass #40048
24788011
24788011: 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
- 24788011Mitochondrial Fusion · compound_name
- MolClass ID
- 40048
- InChIKey
- JOIKXMCUWSZGLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NNC3CC(=O)N(c2ccc(cc2)Br)C3(=O)
- Standard InChI
- InChI=1S/C17H16BrN3O4S/c1-11-2-8-14(9-3-11)26(24,25)20-19-15-10-16(22)21(17(15)23)13-6-4-12(18)5-7-13/h2-9,15,19-20H,10H2,1H3
- Stored Murcko scaffold
- S(NNC1[CH]N([CH]C1)c2ccccc2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.197
- 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 · 24788011