Molecule card · MolClass #41528
17402256
17402256: 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
- 17402256Mitochondrial Fusion · compound_name
- MolClass ID
- 41528
- InChIKey
- NETRYQGGLSJJOC-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(CN(c1ccccc1)N(C(=O)c2ccc(C#N)cc2)C3(=O))
- Standard InChI
- InChI=1S/C19H17N3O2/c1-19(2)13-21(16-6-4-3-5-7-16)22(18(19)24)17(23)15-10-8-14(12-20)9-11-15/h3-11H,13H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2[CH]CCN2c3ccccc3
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.
- 17402247#42750
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.604
- 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 · 17402256