Molecule card · MolClass #39535
22409868
22409868: 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
- 22409868Mitochondrial Fusion · compound_name
- MolClass ID
- 39535
- InChIKey
- XEMSKUKZDOWPAN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn3c1ccccc1c(nc3(c2(C=O)))N4CCCCC4
- Standard InChI
- InChI=1S/C17H18N4O/c1-12-14(11-22)17-18-16(20-9-5-2-6-10-20)13-7-3-4-8-15(13)21(17)19-12/h3-4,7-8,11H,2,5-6,9-10H2,1H3
- Stored Murcko scaffold
- n1ccc2nc(c3ccccc3n12)N4CCCCC4
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
- 4
- 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
- 50.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.61
- 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 · 22409868