Molecule card · MolClass #7218
142022-84-2
142022-84-2: 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
- 7218
- InChIKey
- SQZIOTVJQHRZMG-UHFFFAOYSA-N
- Canonical SMILES
- O=S4(=O)(c3cccc2ccc1c5ccccc5(cc4(c1c23)))
- Standard InChI
- InChI=1S/C18H10O2S/c19-21(20)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(21)18(14)17(11)15/h1-10H
- Stored Murcko scaffold
- s1c2cccc3ccc4c5ccccc5cc1c4c23
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.
- 72076-98-3#3856
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.772
- 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 · 142022-84-2
Ames Categorization
Dataset #6 · 142022-84-2