Molecule card · MolClass #36337
4248717
4248717: 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
- 4248717Mitochondrial Fusion · compound_name
- MolClass ID
- 36337
- InChIKey
- ONQCVMVTRRRJOV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(O))C4NCc3ccc2OCOc2c3n5cccc45
- Standard InChI
- InChI=1S/C20H18N2O4/c1-24-16-6-4-12(9-15(16)23)18-14-3-2-8-22(14)19-13(10-21-18)5-7-17-20(19)26-11-25-17/h2-9,18,21,23H,10-11H2,1H3
- Stored Murcko scaffold
- O1c2ccc3c(c2OC1)-n4cccc4C(NC3)c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.466
- 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 · 4248717