Molecule card · MolClass #50087
22406721
22406721: 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
- 22406721Mitochondrial Fusion · compound_name
- MolClass ID
- 50087
- InChIKey
- MCRHAWAHRVOUOI-ZVHZXABRSA-N
- Canonical SMILES
- Cc3ccc4nc(NN=Cc1ccccc1(F))nc(c2ccccc2)c4(c3)
- Standard InChI
- InChI=1S/C22H17FN4/c1-15-11-12-20-18(13-15)21(16-7-3-2-4-8-16)26-22(25-20)27-24-14-17-9-5-6-10-19(17)23/h2-14H,1H3,(H,25,26,27)/b24-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc3ccccc3c(n2)-c4ccccc4
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
- 4
- 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
- 50.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.758
- 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 · 22406721