Molecule card · MolClass #42740
3714512
3714512: 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
- 3714512Mitochondrial Fusion · compound_name
- MolClass ID
- 42740
- InChIKey
- FJILMICTYVHATK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)n3nc(C)c2c(O)nc(nc23)C(F)(F)F
- Standard InChI
- InChI=1S/C13H11F3N6O/c1-5-4-6(2)18-12(17-5)22-9-8(7(3)21-22)10(23)20-11(19-9)13(14,15)16/h4H,1-3H3,(H,19,20,23)
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-c3ncccn3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.536
- 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 · 3714512