Molecule card · MolClass #25014
K906-0827
K906-0827: 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
- K906-0827Compound aggregation · compound_name
- MolClass ID
- 25014
- InChIKey
- PCAMDPIZYVLVEN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)CCC(=O)NCCc2ccc(C)cc2
- Standard InChI
- InChI=1S/C19H23NO4S/c1-15-3-5-16(6-4-15)11-13-20-19(21)12-14-25(22,23)18-9-7-17(24-2)8-10-18/h3-10H,11-14H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- S(c1ccccc1)CC[CH]NCCc2ccccc2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.028
- 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 · K906-0827