Molecule card · MolClass #42363
22400526
22400526: 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
- 22400526Mitochondrial Fusion · compound_name
- MolClass ID
- 42363
- InChIKey
- WFXQUQBGACURTA-UHFFFAOYSA-N
- Canonical SMILES
- N#CC3=C(N)Nc1ncnn1C3(c2ccc(F)cc2)
- Standard InChI
- InChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)18-12-16-6-17-19(10)12/h1-4,6,10H,15H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.456
- 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 · 22400526