Molecule card · MolClass #39064
4243132
4243132: 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
- 4243132Mitochondrial Fusion · compound_name
- MolClass ID
- 39064
- InChIKey
- HRAJIKVGENOYQT-RAXLEYEMSA-N
- Canonical SMILES
- O=C2OC(=NC2(=CN1CCCCC1))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H15BrN2O2/c16-12-6-4-11(5-7-12)14-17-13(15(19)20-14)10-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2/b13-10-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=CN3CCCCC3
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.
- 14735332#38295
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.141
- 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 · 4243132