Molecule card · MolClass #38988
22411619
22411619: 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
- 22411619Mitochondrial Fusion · compound_name
- MolClass ID
- 38988
- InChIKey
- PLPYXFSFLOKFPT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(ON(C)C2(c1ccccc1))c3ccccc3
- Standard InChI
- InChI=1S/C19H19NO3/c1-3-22-19(21)16-17(14-10-6-4-7-11-14)20(2)23-18(16)15-12-8-5-9-13-15/h4-13,17H,3H2,1-2H3
- Stored Murcko scaffold
- O1NC(C=C1c2ccccc2)c3ccccc3
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.
- 22413437#28230
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.51
- 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 · 22411619