Molecule card · MolClass #46511
4254842
4254842: 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
- 4254842Mitochondrial Fusion · compound_name
- MolClass ID
- 46511
- InChIKey
- WTIMSILRLMYPHX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c2nc(C)nc(N)n2
- Standard InChI
- InChI=1S/C9H12N6/c1-5-4-6(2)15(14-5)9-12-7(3)11-8(10)13-9/h4H,1-3H3,(H2,10,11,12,13)
- Stored Murcko scaffold
- n1cnc(nc1)-n2nccc2
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.
- 4263750#43983
- CCNc1nc(NCC)nc(n1)n1nc(C)cc1C#151092
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.411
- 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 · 4254842