Molecule card · MolClass #42404
7975405
7975405: 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
- 7975405Mitochondrial Fusion · compound_name
- MolClass ID
- 42404
- InChIKey
- APILDSXOVHTVRI-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C3(O)(Cc2ccccn2))Br
- Standard InChI
- InChI=1S/C14H11BrN2O2/c15-9-4-5-12-11(7-9)14(19,13(18)17-12)8-10-3-1-2-6-16-10/h1-7,19H,8H2,(H,17,18)
- Stored Murcko scaffold
- n1ccccc1CC2[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.
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
- 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
- 2.244
- 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 · 7975405