Molecule card · MolClass #38169
22413910
22413910: 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
- 22413910Mitochondrial Fusion · compound_name
- MolClass ID
- 38169
- InChIKey
- WLDGRWOPCYIIHR-AAEUAGOBSA-N
- Canonical SMILES
- COC(=O)C2=NNC(C(=O)OC(C)(C)C)C2(c1ccccc1)
- Standard InChI
- InChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)13-11(10-8-6-5-7-9-10)12(17-18-13)14(19)21-4/h5-9,11,13,18H,1-4H3/t11-,13-/m0/s1
- Stored Murcko scaffold
- N1=CC(c2ccccc2)CN1
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.
- 22413536#37287
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.426
- 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 · 22413910