Molecule card · MolClass #42264
4261791
4261791: 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
- 4261791Mitochondrial Fusion · compound_name
- MolClass ID
- 42264
- InChIKey
- RPPLCDDMDBHZIC-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C3(O)(Cc2ccncc2))Br
- Standard InChI
- InChI=1S/C14H11BrN2O2/c15-10-1-2-12-11(7-10)14(19,13(18)17-12)8-9-3-5-16-6-4-9/h1-7,19H,8H2,(H,17,18)
- Stored Murcko scaffold
- n1ccc(cc1)CC2[CH]Nc3ccccc32
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.
- 4259323#40853
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.155
- 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 · 4261791