Molecule card · MolClass #42238
7974274
7974274: 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
- 7974274Mitochondrial Fusion · compound_name
- MolClass ID
- 42238
- InChIKey
- NLSHSQJTRSBBBE-SNAWJCMRSA-N
- Canonical SMILES
- COC(=O)CN1C=NC(=O)C(C#N)=C1(C=CN(C)C)
- Standard InChI
- InChI=1S/C12H14N4O3/c1-15(2)5-4-10-9(6-13)12(18)14-8-16(10)7-11(17)19-3/h4-5,8H,7H2,1-3H3/b5-4+
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.789
- 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 · 7974274