Molecule card · MolClass #24671
3355-0028
3355-0028: 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
- 3355-0028Compound aggregation · compound_name
- MolClass ID
- 24671
- InChIKey
- NIUWDHSGBWOJQS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2CC(=NN2S(=O)(=O)c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C22H20N2O3S/c1-27-19-14-12-18(13-15-19)22-16-21(17-8-4-2-5-9-17)23-24(22)28(25,26)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)CC(c3ccccc3)N1Sc4ccccc4
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.985
- 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 · 3355-0028