Molecule card · MolClass #50475
17511745
17511745: 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
- 17511745Mitochondrial Fusion · compound_name
- MolClass ID
- 50475
- InChIKey
- KJSOHLUBWROGQZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn2c(c[n+]3ccccc23)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C21H18BrN2O/c1-25-19-11-5-16(6-12-19)14-24-20(17-7-9-18(22)10-8-17)15-23-13-3-2-4-21(23)24/h2-13,15H,14H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[n+]3ccccc3n2Cc4ccccc4
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
- 18.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.746
- 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 · 17511745