Molecule card · MolClass #50788
17433358
17433358: 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
- 17433358Mitochondrial Fusion · compound_name
- MolClass ID
- 50788
- InChIKey
- WWQAGFGNWAFEHB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)C(F)(F)F)Br)c2ccccc2
- Standard InChI
- InChI=1S/C14H9BrF3NO/c15-12-7-6-10(8-11(12)14(16,17)18)19-13(20)9-4-2-1-3-5-9/h1-8H,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this 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
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.127 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.716
- 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 · 17433358