Molecule card · MolClass #47133
4245889
4245889: 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
- 4245889Mitochondrial Fusion · compound_name
- MolClass ID
- 47133
- InChIKey
- MMJOWHXYDSJPAB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccnc1)NC2(Oc3ccccc3(O2))C(F)(F)F
- Standard InChI
- InChI=1S/C15H12F3N3O3/c16-14(17,18)15(23-11-5-1-2-6-12(11)24-15)21-13(22)20-9-10-4-3-7-19-8-10/h1-8H,9H2,(H2,20,21,22)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]NC2Oc3ccccc3O2
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.
- 7970786#42848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.702
- 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 · 4245889