Molecule card · MolClass #39132
4251945
4251945: 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
- 4251945Mitochondrial Fusion · compound_name
- MolClass ID
- 39132
- InChIKey
- VPGPIDIMOZVIOU-HJWRWDBZSA-N
- Canonical SMILES
- CCOC(=O)C(C#N)=C1C=CN(C)C=N1
- Standard InChI
- InChI=1S/C10H11N3O2/c1-3-15-10(14)8(6-11)9-4-5-13(2)7-12-9/h4-5,7H,3H2,1-2H3/b9-8-
- Stored Murcko scaffold
- N=1[CH]C=CNC1
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.
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
- 65.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.862
- 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 · 4251945