Molecule card · MolClass #42505
24822690
24822690: 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
- 24822690Mitochondrial Fusion · compound_name
- MolClass ID
- 42505
- InChIKey
- GMJUORZCJSMZIR-LZYBPNLTSA-N
- Canonical SMILES
- c1ccc(cc1)c3cnnc(NN=Cc2ccc(o2)Br)n3
- Standard InChI
- InChI=1S/C14H10BrN5O/c15-13-7-6-11(21-13)8-16-19-14-18-12(9-17-20-14)10-4-2-1-3-5-10/h1-9H,(H,18,19,20)/b16-8+
- Stored Murcko scaffold
- n1nc(nc(c1)-c2ccccc2)NN=Cc3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · 24822690