Molecule card · MolClass #40984
4247294
4247294: 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
- 4247294Mitochondrial Fusion · compound_name
- MolClass ID
- 40984
- InChIKey
- WNNASUBHZYSXQM-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)C3=C(N)OC=1c4ccccc4(OC(=O)C=1C3(c2ccncc2))
- Standard InChI
- InChI=1S/C21H18N2O6/c1-26-10-11-27-20(24)17-15(12-6-8-23-9-7-12)16-18(29-19(17)22)13-4-2-3-5-14(13)28-21(16)25/h2-9,15H,10-11,22H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)C2C=COC=3c4ccccc4O[CH]C32
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.
- 17401841#44045
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 109.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.132
- 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 · 4247294