Molecule card · MolClass #44209
24819171
24819171: 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
- 24819171Mitochondrial Fusion · compound_name
- MolClass ID
- 44209
- InChIKey
- PGZVOBZIGXUZPF-UHFFFAOYSA-N
- Canonical SMILES
- CCCN1CC(O)=C(C#N)C1(=O)
- Standard InChI
- InChI=1S/C8H10N2O2/c1-2-3-10-5-7(11)6(4-9)8(10)12/h11H,2-3,5H2,1H3
- Stored Murcko scaffold
- [N]1[CH]C=CC1
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.
- 85272965#30991
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 166.178 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.073
- 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 · 24819171