Molecule card · MolClass #39598
24820257
24820257: 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
- 24820257Mitochondrial Fusion · compound_name
- MolClass ID
- 39598
- InChIKey
- IKVREFKXPJNUEL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccnc(c1(C#N))n2cccc2(C=O)
- Standard InChI
- InChI=1S/C12H9N3O2/c1-17-11-4-5-14-12(10(11)7-13)15-6-2-3-9(15)8-16/h2-6,8H,1H3
- Stored Murcko scaffold
- n1ccccc1-n2cccc2
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
- 3
- 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
- 67.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.512
- 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 · 24820257