Molecule card · MolClass #24812
C226-0782
C226-0782: 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
- C226-0782Compound aggregation · compound_name
- MolClass ID
- 24812
- InChIKey
- OWEOLUJLBUHFAN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c(C)sc3(NC(=O)c1cc(on1)c2ccc(cc2)OC)
- Standard InChI
- InChI=1S/C20H20N2O5S/c1-5-26-20(24)17-11(2)12(3)28-19(17)21-18(23)15-10-16(27-22-15)13-6-8-14(25-4)9-7-13/h6-10H,5H2,1-4H3,(H,21,23)
- Stored Murcko scaffold
- n1oc(cc1[CH]Nc2sccc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.668
- 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.
Compound aggregation
Dataset #16 · C226-0782