Molecule card · MolClass #42995
22411670
22411670: 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
- 22411670Mitochondrial Fusion · compound_name
- MolClass ID
- 42995
- InChIKey
- ITDXOTHNJBXZMS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)oc2c(CC(=O)c1ccccc1)c(c(O)c(O)c23)Cl
- Standard InChI
- InChI=1S/C20H17ClO6/c1-3-26-20(25)14-10(2)27-19-12(16(21)18(24)17(23)15(14)19)9-13(22)11-7-5-4-6-8-11/h4-8,23-24H,3,9H2,1-2H3
- Stored Murcko scaffold
- o1ccc2cccc(c12)C[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.955
- 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 · 22411670