Molecule card · MolClass #41670
24830872
24830872: 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
- 24830872Mitochondrial Fusion · compound_name
- MolClass ID
- 41670
- InChIKey
- YFYTWDJVYRDONY-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)[n+]3c(cn2CCCCCc23)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C22H24BrN2O/c1-2-26-20-13-11-19(12-14-20)25-21(17-7-9-18(23)10-8-17)16-24-15-5-3-4-6-22(24)25/h7-14,16H,2-6,15H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cn3c([n+]2-c4ccccc4)CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.45
- 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 · 24830872