Molecule card · MolClass #45461
3712757
3712757: 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
- 3712757Mitochondrial Fusion · compound_name
- MolClass ID
- 45461
- InChIKey
- BYMOXSJOXJUTRJ-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN2C=Nc3oc1nc4ccccc4(nc1c3(C2(=O)))
- Standard InChI
- InChI=1S/C16H14N4O3/c1-22-8-4-7-20-9-17-14-12(16(20)21)13-15(23-14)19-11-6-3-2-5-10(11)18-13/h2-3,5-6,9H,4,7-8H2,1H3
- Stored Murcko scaffold
- n1cnc2oc3nc4ccccc4nc3c2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.495
- 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 · 3712757