Molecule card · MolClass #47630
4263461
4263461: 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
- 4263461Mitochondrial Fusion · compound_name
- MolClass ID
- 47630
- InChIKey
- OFOQRUGUYSEKGB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc2OCOc2(c1))c3cc4ncc(cn4(n3))Br
- Standard InChI
- InChI=1S/C14H9BrN4O3/c15-8-5-16-13-4-10(18-19(13)6-8)14(20)17-9-1-2-11-12(3-9)22-7-21-11/h1-6H,7H2,(H,17,20)
- Stored Murcko scaffold
- n1cccn2nc([CH]Nc3ccc4OCOc4c3)cc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.15 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.715
- 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 · 4263461