Molecule card · MolClass #47251
17410306
17410306: 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
- 17410306Mitochondrial Fusion · compound_name
- MolClass ID
- 47251
- InChIKey
- ZXHHUCWBESRIHA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C1=NC(=C(C#N)C(=O)O1)N2CCN(CC2)c3ccccc3
- Standard InChI
- InChI=1S/C17H19N5O2/c1-20(2)17-19-15(14(12-18)16(23)24-17)22-10-8-21(9-11-22)13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3
- Stored Murcko scaffold
- N1=CO[CH]C=C1N2CCN(c3ccccc3)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.
- 17410307#48836
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 72.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.646
- 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 · 17410306