Molecule card · MolClass #49096
24826351
24826351: 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
- 24826351Mitochondrial Fusion · compound_name
- MolClass ID
- 49096
- InChIKey
- DDOAPVLJUQBFRW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nc4cc(cnc4(nc3(c2ccc(C)cc2)))Br
- Standard InChI
- InChI=1S/C21H16BrN3/c1-13-3-7-15(8-4-13)19-20(16-9-5-14(2)6-10-16)25-21-18(24-19)11-17(22)12-23-21/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cccc2nc(-c3ccccc3)c(nc12)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.651
- 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 · 24826351