Molecule card · MolClass #42079
3715298
3715298: 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
- 3715298Mitochondrial Fusion · compound_name
- MolClass ID
- 42079
- InChIKey
- MJWNUBRBZBLGOM-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2nnn(Cc1ccccc1)c2(N)
- Standard InChI
- InChI=1S/C11H12N4O2/c1-17-11(16)9-10(12)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7,12H2,1H3
- Stored Murcko scaffold
- n1nn(cc1)Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.723
- 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 · 3715298