Molecule card · MolClass #50172
22405556
22405556: 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
- 22405556Mitochondrial Fusion · compound_name
- MolClass ID
- 50172
- InChIKey
- HLMZHKZGHOWATD-DEDYPNTBSA-N
- Canonical SMILES
- CC(=NNc1cccc(c1)Cl)c2ccc(cc2)n3ccnc3
- Standard InChI
- InChI=1S/C17H15ClN4/c1-13(20-21-16-4-2-3-15(18)11-16)14-5-7-17(8-6-14)22-10-9-19-12-22/h2-12,21H,1H3/b20-13+
- 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.
- 22404429#50162
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
- 310.781 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.954
- 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 · 22405556