Molecule card · MolClass #52266
3713696
3713696: 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
- 3713696Mitochondrial Fusion · compound_name
- MolClass ID
- 52266
- InChIKey
- MJXGEPXIEGAWMF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)C1COc2ccccc2(O1))NC(=O)Nc3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C20H18N2O8/c23-18(11-29-19(24)17-10-28-13-3-1-2-4-15(13)30-17)22-20(25)21-12-5-6-14-16(9-12)27-8-7-26-14/h1-6,9,17H,7-8,10-11H2,(H2,21,22,23,25)
- Stored Murcko scaffold
- O([CH]C1Oc2ccccc2OC1)C[CH]N[CH]Nc3ccc4OCCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.057
- 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 · 3713696