Molecule card · MolClass #49231
24827869
24827869: 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
- 24827869Mitochondrial Fusion · compound_name
- MolClass ID
- 49231
- InChIKey
- NUXJGRDUAJMINJ-VXLYETTFSA-N
- Canonical SMILES
- c1cc(ccc1C=Nn3c(Cc2ccc(cc2)Br)nnc3S)Cl
- Standard InChI
- InChI=1S/C16H12BrClN4S/c17-13-5-1-11(2-6-13)9-15-20-21-16(23)22(15)19-10-12-3-7-14(18)8-4-12/h1-8,10H,9H2,(H,21,23)/b19-10+
- Stored Murcko scaffold
- n1nc(n(N=Cc2ccccc2)c1)Cc3ccccc3
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.
- 24830864#49032
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
- 81.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.716 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.55
- 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 · 24827869