Molecule card · MolClass #42877
4246655
4246655: 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
- 4246655Mitochondrial Fusion · compound_name
- MolClass ID
- 42877
- InChIKey
- MKTFDGBHXZCTPC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)COc1ccc2OC(C)(CC(=O)c2(c1))c3cccnc3
- Standard InChI
- InChI=1S/C19H19NO5/c1-3-23-18(22)12-24-14-6-7-17-15(9-14)16(21)10-19(2,25-17)13-5-4-8-20-11-13/h4-9,11H,3,10,12H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2Oc3ccccc3[CH]C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.146
- 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 · 4246655