Molecule card · MolClass #46820
24798174
24798174: 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
- 24798174Mitochondrial Fusion · compound_name
- MolClass ID
- 46820
- InChIKey
- CAIIQVGXMXEZRA-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc2C(=O)C(=C(CCCC(=O)O)Oc2(cc1(O)))c3nc(C)cs3
- Standard InChI
- InChI=1S/C19H19NO5S/c1-3-11-7-12-15(8-13(11)21)25-14(5-4-6-16(22)23)17(18(12)24)19-20-10(2)9-26-19/h7-9,21H,3-6H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1ccsc1C2=COc3ccccc3[CH]2
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
- 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
- 124.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.54
- 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 · 24798174