Molecule card · MolClass #36581
22405333
22405333: 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
- 22405333Mitochondrial Fusion · compound_name
- MolClass ID
- 36581
- InChIKey
- UWBCNTCTAWMNBH-BJMVGYQFSA-N
- Canonical SMILES
- CNC2=CC=C(C=C(C(=O)C=Cc1ccc(cc1)OC)C2(=O))Br
- Standard InChI
- InChI=1S/C18H16BrNO3/c1-20-16-9-6-13(19)11-15(18(16)22)17(21)10-5-12-3-7-14(23-2)8-4-12/h3-11H,1-2H3,(H,20,22)/b10-5+
- Stored Murcko scaffold
- C=1C=CC=C([CH]C1)[CH]C=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.242
- 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 · 22405333