Molecule card · MolClass #42817
22416592
22416592: 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
- 22416592Mitochondrial Fusion · compound_name
- MolClass ID
- 42817
- InChIKey
- JUHGYXRSHXEOSL-UHFFFAOYSA-N
- Canonical SMILES
- CC=1Oc4c(C)c(O)ccc4(C(=O)C=1N2C(=O)c3ccccc3(C2(=O)))
- Standard InChI
- InChI=1S/C19H13NO5/c1-9-14(21)8-7-13-16(22)15(10(2)25-17(9)13)20-18(23)11-5-3-4-6-12(11)19(20)24/h3-8,21H,1-2H3
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)n3cc4ccccc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.738
- 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 · 22416592