Molecule card · MolClass #3168
158729-22-7
158729-22-7: 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
- MolClass ID
- 3168
- InChIKey
- HIMFAQJUFCQFKA-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccccc1Cl)c3cccc2cccnc23
- Standard InChI
- InChI=1S/C15H11ClN2O2S/c16-12-7-1-2-8-13(12)18-21(19,20)14-9-3-5-11-6-4-10-17-15(11)14/h1-10,18H
- 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.
- 158729-24-9#4535
- 98809-36-0#5530
- 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
- 318.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.44
- 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 · 158729-22-7