Molecule card · MolClass #41065
24809786
24809786: 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
- 24809786Mitochondrial Fusion · compound_name
- MolClass ID
- 41065
- InChIKey
- GNCJKJCWVWPRNH-XFFZJAGNSA-N
- Canonical SMILES
- O=C2OC(=NC2(=Cc1ccc(o1)Br))c3ccc(F)cc3
- Standard InChI
- InChI=1S/C14H7BrFNO3/c15-12-6-5-10(19-12)7-11-14(18)20-13(17-11)8-1-3-9(16)4-2-8/h1-7H/b11-7-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=Cc3occc3
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.
- 24783637#42388
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.113 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.447
- 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 · 24809786