Molecule card · MolClass #51596
14735139
14735139: 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
- 14735139Mitochondrial Fusion · compound_name
- MolClass ID
- 51596
- InChIKey
- ABOGBSWBGACBGA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3CC(=NN3(C(=O)c2ccc(o2)Br))c4cccs4
- Standard InChI
- InChI=1S/C19H15BrN2O2S/c1-12-4-6-13(7-5-12)15-11-14(17-3-2-10-25-17)21-22(15)19(23)16-8-9-18(20)24-16/h2-10,15H,11H2,1H3
- Stored Murcko scaffold
- N1=C(c2sccc2)CC(c3ccccc3)N1[CH]c4occc4
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.
- 22417007#49847
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.509
- 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 · 14735139