Molecule card · MolClass #24888
0917-0078
0917-0078: 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
- 0917-0078Compound aggregation · compound_name
- MolClass ID
- 24888
- InChIKey
- LHWPHUNFEGTNIZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NS(=O)(=O)c2cccc(c2)C(=O)O
- Standard InChI
- InChI=1S/C14H13NO5S/c1-20-12-7-5-11(6-8-12)15-21(18,19)13-4-2-3-10(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.245
- 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 · 0917-0078