Molecule card · MolClass #50216
22402445
22402445: 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
- 22402445Mitochondrial Fusion · compound_name
- MolClass ID
- 50216
- InChIKey
- BOKUEZDPRWVPMX-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(C2Nc3c(F)cc(cc3(C1C=CCC12))Br)c4(OC)
- Standard InChI
- InChI=1S/C20H19BrFNO2/c1-24-17-8-4-7-14(20(17)25-2)18-13-6-3-5-12(13)15-9-11(21)10-16(22)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3C4C=CCC42
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.83
- 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 · 22402445