Molecule card · MolClass #36982
856246
856246: 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
- 856246Mitochondrial Fusion · compound_name
- MolClass ID
- 36982
- InChIKey
- MHXYVQNJYBTTJO-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(=O)C(C)=Nn2c3ccccc3(nc12)
- Standard InChI
- InChI=1S/C12H12N4O/c1-3-15-11(17)8(2)14-16-10-7-5-4-6-9(10)13-12(15)16/h4-7H,3H2,1-2H3
- Stored Murcko scaffold
- n1ccnn2c1nc3ccccc32
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.
- 859351#36507
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.819
- 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 · 856246