Molecule card · MolClass #51047
17413026
17413026: 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
- 17413026Mitochondrial Fusion · compound_name
- MolClass ID
- 51047
- InChIKey
- UPKVJEKYSCEUMK-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3CCCCc3(cc2(NC(=O)c1cccc(c1)Br))
- Standard InChI
- InChI=1S/C18H18BrNO2/c1-22-17-11-13-6-3-2-5-12(13)10-16(17)20-18(21)14-7-4-8-15(19)9-14/h4,7-11H,2-3,5-6H2,1H3,(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc3c(c2)CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.168
- 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 · 17413026