Molecule card · MolClass #5841
60883-97-8
60883-97-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5841
- InChIKey
- XQWJEIZEQRMEGQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N4C3c5ccccc5(c2ccccc2C34)
- Standard InChI
- InChI=1S/C21H17NO2S/c1-14-10-12-15(13-11-14)25(23,24)22-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(20)22/h2-13,20-21H,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2C3c4ccccc4-c5ccccc5C23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.881
- 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.
Toxicity Benchmark
Dataset #5 · 60883-97-8
Ames Categorization
Dataset #6 · 60883-97-8