Molecule card · MolClass #38325
856970
856970: 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
- 856970Mitochondrial Fusion · compound_name
- MolClass ID
- 38325
- InChIKey
- IIXIEYBXSSHPQB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnn2c3ccccc3(c(O)nc12)
- Standard InChI
- InChI=1S/C13H11N3O3/c1-2-19-13(18)9-7-14-16-10-6-4-3-5-8(10)12(17)15-11(9)16/h3-7H,2H2,1H3,(H,15,17)
- Stored Murcko scaffold
- n1cc2ccccc2n3nccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.493
- 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 · 856970