Molecule card · MolClass #45353
14728229
14728229: 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
- 14728229Mitochondrial Fusion · compound_name
- MolClass ID
- 45353
- InChIKey
- HAFRYEPETBIRAO-JWGURIENSA-N
- Canonical SMILES
- CCC(=NNc1ccccc1)c2cnnc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C18H17N5/c1-2-16(22-21-15-11-7-4-8-12-15)17-13-19-23-18(20-17)14-9-5-3-6-10-14/h3-13,21H,2H2,1H3/b22-16-
- Stored Murcko scaffold
- n1nc(nc(c1)C=NNc2ccccc2)-c3ccccc3
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.
- 14728195#30416
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.77
- 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 · 14728229