Molecule card · MolClass #24873
K833-0001
K833-0001: 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
- K833-0001Compound aggregation · compound_name
- MolClass ID
- 24873
- InChIKey
- JUYMFKUYJDOFFP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c1C(=O)N(C)C=Nc1sc2C(=O)Oc3ccccc3
- Standard InChI
- InChI=1S/C15H12N2O3S/c1-9-11-13(16-8-17(2)14(11)18)21-12(9)15(19)20-10-6-4-3-5-7-10/h3-8H,1-2H3
- Stored Murcko scaffold
- n1cnc2sc([CH]Oc3ccccc3)cc2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.807
- 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 · K833-0001