Molecule card · MolClass #47479
16952894
16952894: 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
- 16952894Mitochondrial Fusion · compound_name
- MolClass ID
- 47479
- InChIKey
- CSENNWKBQHCGNC-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CC1CC1)c2nc(N)c(C#N)c(CC#N)c2(C#N)
- Standard InChI
- InChI=1S/C16H18N6/c1-2-7-22(10-11-3-4-11)16-14(9-19)12(5-6-17)13(8-18)15(20)21-16/h11H,2-5,7,10H2,1H3,(H2,20,21)
- Stored Murcko scaffold
- n1ccccc1NCC2CC2
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.
- 2063518#16443
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.121
- 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 · 16952894