Molecule card · MolClass #46135
17513989
17513989: 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
- 17513989Mitochondrial Fusion · compound_name
- MolClass ID
- 46135
- InChIKey
- Not recorded
- Canonical SMILES
- Nc2n[nH]c(N)c2(N=Nc1ccc(cc1Cl)Cl)
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Nc1cn[nH]c1)c2ccccc2
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.
- 17513989#27059
- 17407226#29268
- 26659503#30031
- 14738896#31477
- 49670577#32303
- 17407226#46271
- Cn1nc(C)c(N=Nc2ccc(C)cc2)c1O#154426
- Cn1nc(C)c(N=Nc2ccc(Cl)cc2)c1O#154434
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.106 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.662
- 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 · 17513989