Molecule card · MolClass #24948
8010-0454
8010-0454: 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
- 8010-0454Compound aggregation · compound_name
- MolClass ID
- 24948
- InChIKey
- CUKKHPOXVXSGAC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2cc(ccc2(c1))S(=O)(=O)n4nnc3ccccc34
- Standard InChI
- InChI=1S/C17H13N3O3S/c1-23-14-8-6-13-11-15(9-7-12(13)10-14)24(21,22)20-17-5-3-2-4-16(17)18-19-20/h2-11H,1H3
- Stored Murcko scaffold
- n1nn(Sc2ccc3ccccc3c2)c4ccccc14
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
- 82.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.232
- 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 · 8010-0454