Molecule card · MolClass #24637
2276-0149
2276-0149: 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
- 2276-0149Compound aggregation · compound_name
- MolClass ID
- 24637
- InChIKey
- KRHGSUIADJBZSV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)nc(NC(=O)COc1ccc(CC)cc1)s2
- Standard InChI
- InChI=1S/C17H20N2O4S/c1-4-12-6-8-13(9-7-12)23-10-14(20)19-17-18-11(3)15(24-17)16(21)22-5-2/h6-9H,4-5,10H2,1-3H3,(H,18,19,20)
- Stored Murcko scaffold
- n1ccsc1N[CH]COc2ccccc2
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.
- 1662111#12718
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.682
- 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 · 2276-0149