Molecule card · MolClass #39622
856053
856053: 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
- 856053Mitochondrial Fusion · compound_name
- MolClass ID
- 39622
- InChIKey
- JLRNHYZYIBVXLK-VGOFMYFVSA-N
- Canonical SMILES
- Cn2ncc(N=Cc1ccccc1)c2(C(N)=O)
- Standard InChI
- InChI=1S/C12H12N4O/c1-16-11(12(13)17)10(8-15-16)14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H2,13,17)/b14-7+
- Stored Murcko scaffold
- n1cc(N=Cc2ccccc2)c[nH]1
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.
- 1917474#16704
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.176
- 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 · 856053