Molecule card · MolClass #43538
7974845
7974845: 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
- 7974845Mitochondrial Fusion · compound_name
- MolClass ID
- 43538
- InChIKey
- ZHQOPCRBZJDVJM-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc2C(=O)C(=C(COCC(=O)O)Oc2(cc1(O)))c4nc3ccccc3n4(C)
- Standard InChI
- InChI=1S/C22H20N2O6/c1-3-12-8-13-17(9-16(12)25)30-18(10-29-11-19(26)27)20(21(13)28)22-23-14-6-4-5-7-15(14)24(22)2/h4-9,25H,3,10-11H2,1-2H3,(H,26,27)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=COc4ccccc4[CH]3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.533
- 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 · 7974845