Molecule card · MolClass #2898
133-07-3
133-07-3: 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
- 2898
- InChIKey
- HKIOYBQGHSTUDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c2ccccc2(C(=O)N1SC(Cl)(Cl)Cl)
- Standard InChI
- InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2[CH]1
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.
- LOPAC 00369#883
- 17564-64-6#4007
- 1875-48-5#4221
- 732-11-6#4617
- 160453#9634
- 652552#11014
- 1915476#18100
- ZINC07137309#23671
- ZINC25114938#23891
- 16953964#33015
- 851980#39091
- 857103#39335
- 857327#39894
- 14724257#42183
- 14721576#46143
- 856264#46407
- 847267#46424
- 845939#52502
- CC(=O)OCCCCn1c(=O)c2ccccc2c1=O#154754
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
- 62.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.362
- 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 · 133-07-3
Ames Categorization
Dataset #6 · 133-07-3