Molecule card · MolClass #47235
17409644
17409644: 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
- 17409644Mitochondrial Fusion · compound_name
- MolClass ID
- 47235
- InChIKey
- GUYGERJMIZAHJW-AERZKKPOSA-N
- Canonical SMILES
- NC2=NC(=CC(=O)N2(N=Cc1ccccc1C(F)(F)F))C(F)(F)F
- Standard InChI
- InChI=1S/C13H8F6N4O/c14-12(15,16)8-4-2-1-3-7(8)6-21-23-10(24)5-9(13(17,18)19)22-11(23)20/h1-6H,(H2,20,22)/b21-6+
- Stored Murcko scaffold
- N=1C=C[CH]N(N=Cc2ccccc2)C1
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.
- 24818220#47058
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 71.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.34
- 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 · 17409644