Molecule card · MolClass #40148
24817867
24817867: 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
- 24817867Mitochondrial Fusion · compound_name
- MolClass ID
- 40148
- InChIKey
- IXEQQNFCNYLXPU-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc2c(CCc1cn3ncc(C#N)c3(nc12))c4
- Standard InChI
- InChI=1S/C16H12N4O/c1-21-13-4-5-14-10(6-13)2-3-11-9-20-16(19-15(11)14)12(7-17)8-18-20/h4-6,8-9H,2-3H2,1H3
- Stored Murcko scaffold
- n1ccc2nc3-c4ccccc4CCc3cn12
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.
- 14732594#33994
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.237
- 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 · 24817867