Molecule card · MolClass #47273
4252193
4252193: 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
- 4252193Mitochondrial Fusion · compound_name
- MolClass ID
- 47273
- InChIKey
- OCHMVEXTYCZBDW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC=2Oc3ccccc3(C(=O)C=2(CN1CCOCC1))
- Standard InChI
- InChI=1S/C17H20N2O5/c1-2-23-17(21)18-16-13(11-19-7-9-22-10-8-19)15(20)12-5-3-4-6-14(12)24-16/h3-6H,2,7-11H2,1H3,(H,18,21)
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)CN3CCOCC3
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.
No other molecules currently have this stored scaffold.
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
- 77.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.325
- 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 · 4252193