Molecule card · MolClass #36512
17411525
17411525: 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
- 17411525Mitochondrial Fusion · compound_name
- MolClass ID
- 36512
- InChIKey
- PWIONTSYMQKFMN-MDWZMJQESA-N
- Canonical SMILES
- COc2cc(O)oc2(C=Nc1ccccc1)
- Standard InChI
- InChI=1S/C12H11NO3/c1-15-10-7-12(14)16-11(10)8-13-9-5-3-2-4-6-9/h2-8,14H,1H3/b13-8+
- Stored Murcko scaffold
- N(=Cc1occc1)c2ccccc2
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
- 2
- 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
- 54.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.402
- 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 · 17411525