Molecule card · MolClass #45819
22413168
22413168: 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
- 22413168Mitochondrial Fusion · compound_name
- MolClass ID
- 45819
- InChIKey
- INKPGXLYSOPTSI-SREVYHEPSA-N
- Canonical SMILES
- Cc3cc(NC=Cc2nnnn2(c1ccc(F)cc1))no3
- Standard InChI
- InChI=1S/C13H11FN6O/c1-9-8-12(17-21-9)15-7-6-13-16-18-19-20(13)11-4-2-10(14)3-5-11/h2-8H,1H3,(H,15,17)/b7-6-
- Stored Murcko scaffold
- n1nc(C=CNc2nocc2)n(n1)-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.
- 22413248#30791
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
- 81.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.029
- 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 · 22413168