Molecule card · MolClass #5530
98809-36-0
98809-36-0: 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
- Imported compound names
- 5293-0016Compound aggregation · compound_name
- MolClass ID
- 5530
- InChIKey
- XQABZLHXEGAOQR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NS(=O)(=O)c3cccc2cccnc23
- Standard InChI
- InChI=1S/C16H14N2O2S/c1-12-7-9-14(10-8-12)18-21(19,20)15-6-2-4-13-5-3-11-17-16(13)15/h2-11,18H,1H3
- Stored Murcko scaffold
- n1cccc2cccc(SNc3ccccc3)c12
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.
- 158729-22-7#3168
- 158729-24-9#4535
- 158729-29-4#6039
- 158729-28-3#6339
- 158729-27-2#6522
- 158729-21-6#6620
- 158729-23-8#7240
- 158729-20-5#7394
- 3123372#18475
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.255
- 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 · 98809-36-0
Compound aggregation
Dataset #16 · 5293-0016