Molecule card · MolClass #46826
24807023
24807023: 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
- 24807023Mitochondrial Fusion · compound_name
- MolClass ID
- 46826
- InChIKey
- NYESKLOWXNLPID-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(N)c(Cc2nccc1cc(OC)c(cc12)OC)cc3(OC)
- Standard InChI
- InChI=1S/C20H22N2O4/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21/h5-6,8-11H,7,21H2,1-4H3
- Stored Murcko scaffold
- n1ccc2ccccc2c1Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.455
- 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 · 24807023