Molecule card · MolClass #51763
14729821
14729821: 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
- 14729821Mitochondrial Fusion · compound_name
- MolClass ID
- 51763
- InChIKey
- FJCYBRSOBUDNOK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCN1N=CC(=C(C1(=O))Br)Br)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C12H7Br2FN2O3/c13-9-5-16-17(11(18)10(9)14)6-20-12(19)7-1-3-8(15)4-2-7/h1-5H,6H2
- Stored Murcko scaffold
- N1=CC=C[CH]N1CO[CH]c2ccccc2
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.
- 17402747#27606
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.001 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.75
- 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 · 14729821