Molecule card · MolClass #49007
24836681
24836681: 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
- 24836681Mitochondrial Fusion · compound_name
- MolClass ID
- 49007
- InChIKey
- POPWRJLTVYJUGG-VCHYOVAHSA-N
- Canonical SMILES
- c1ccc(cc1)c3cn(N=Cc2ccccc2Br)c(n3)S
- Standard InChI
- InChI=1S/C16H12BrN3S/c17-14-9-5-4-8-13(14)10-18-20-11-15(19-16(20)21)12-6-2-1-3-7-12/h1-11H,(H,19,21)/b18-10+
- Stored Murcko scaffold
- n1cn(N=Cc2ccccc2)cc1-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.
- 24834289#48949
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.34
- 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 · 24836681