Molecule card · MolClass #38957
4258700
4258700: 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
- 4258700Mitochondrial Fusion · compound_name
- MolClass ID
- 38957
- InChIKey
- WKBVYFRIOIMZBP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(O)c1)C(=O)NCC3OCCc2ccccc23
- Standard InChI
- InChI=1S/C18H19NO4/c1-22-13-6-7-15(16(20)10-13)18(21)19-11-17-14-5-3-2-4-12(14)8-9-23-17/h2-7,10,17,20H,8-9,11H2,1H3,(H,19,21)
- Stored Murcko scaffold
- O1CCc2ccccc2C1CN[CH]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.
- 4192-0467#24920
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.263
- 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 · 4258700