Molecule card · MolClass #36764
14735675
14735675: 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
- 14735675Mitochondrial Fusion · compound_name
- MolClass ID
- 36764
- InChIKey
- CIKXGJGVGPQGLG-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC1(CCCCC1)N=C3(c2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C14H15BrN2O/c15-11-6-4-10(5-7-11)12-13(18)17-14(16-12)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H,17,18)
- Stored Murcko scaffold
- N1=C([CH]NC12CCCCC2)c3ccccc3
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.
- 24783153#37333
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.555
- 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 · 14735675