Molecule card · MolClass #50162
22404429
22404429: 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
- 22404429Mitochondrial Fusion · compound_name
- MolClass ID
- 50162
- InChIKey
- NLEDPRHIQSRERF-CIAFOILYSA-N
- Canonical SMILES
- CC(=NNc1ccc(c(c1)Cl)Cl)c2ccc(cc2)n3ccnc3
- Standard InChI
- InChI=1S/C17H14Cl2N4/c1-12(21-22-14-4-7-16(18)17(19)10-14)13-2-5-15(6-3-13)23-9-8-20-11-23/h2-11,22H,1H3/b21-12+
- Stored Murcko scaffold
- n1ccn(c1)-c2ccc(C=NNc3ccccc3)cc2
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.
- 22405556#50172
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.576
- 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 · 22404429