Molecule card · MolClass #38644
857861
857861: 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
- 857861Mitochondrial Fusion · compound_name
- MolClass ID
- 38644
- InChIKey
- ZOJSZSDGBQWSAP-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2cn3nc4CCCCc4(nc3(n2))
- Standard InChI
- InChI=1S/C16H16N4O/c1-21-12-6-4-5-11(9-12)15-10-20-16(18-15)17-13-7-2-3-8-14(13)19-20/h4-6,9-10H,2-3,7-8H2,1H3
- Stored Murcko scaffold
- n1c2nc3c(nn2cc1-c4ccccc4)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.177
- 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 · 857861