Molecule card · MolClass #5246

842-19-3

842-19-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5246
InChIKey: DOBIZWYVJFIYOV-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc2cc(cc(c2(c1))S(=O)(=O)O)S(=O)(=O)O
Standard InChI: InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)
Stored Murcko scaffold: c1ccc2ccccc2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.07; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 842-19-3
Ames Categorization
Dataset #6 · 842-19-3