Molecule card · MolClass #47588
4257929
4257929: 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
- 4257929Mitochondrial Fusion · compound_name
- MolClass ID
- 47588
- InChIKey
- ZSODHQBFQAGQMY-UHFFFAOYSA-N
- Canonical SMILES
- CC=1N=C(NC(C=1(C#N))(C(F)(F)F)C(F)(F)F)c2ccco2
- Standard InChI
- InChI=1S/C12H7F6N3O/c1-6-7(5-19)10(11(13,14)15,12(16,17)18)21-9(20-6)8-3-2-4-22-8/h2-4H,1H3,(H,20,21)
- Stored Murcko scaffold
- N=1C=CCNC1c2occc2
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.936
- 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 · 4257929