Molecule card · MolClass #42437
4245631
4245631: 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
- 4245631Mitochondrial Fusion · compound_name
- MolClass ID
- 42437
- InChIKey
- WISRYAWHFWUUEL-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(nc(n1)n2cncn2)c3ccccc3
- Standard InChI
- InChI=1S/C13H8F3N5/c14-13(15,16)11-6-10(9-4-2-1-3-5-9)19-12(20-11)21-8-17-7-18-21/h1-8H
- Stored Murcko scaffold
- n1cnn(c1)-c2nccc(n2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.784
- 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 · 4245631