Molecule card · MolClass #50115
22407238
22407238: 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
- 22407238Mitochondrial Fusion · compound_name
- MolClass ID
- 50115
- InChIKey
- ZBJSUXDVZFYNAH-WYMLVPIESA-N
- Canonical SMILES
- O=C(C=Cc1ccc(o1)Br)NC(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C20H16BrNO2/c21-18-13-11-17(24-18)12-14-19(23)22-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,20H,(H,22,23)/b14-12+
- Stored Murcko scaffold
- o1cccc1C=C[CH]NC(c2ccccc2)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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.492
- 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 · 22407238