Molecule card · MolClass #2864

83473-93-2

83473-93-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2864
InChIKey: GCVCOKIMPXJYFY-UHFFFAOYSA-N
Canonical SMILES: CSCCC(=O)N2C(CSC2(c1ccccc1(O)))C(=O)O
Standard InChI: InChI=1S/C14H17NO4S2/c1-20-7-6-12(17)15-10(14(18)19)8-21-13(15)9-4-2-3-5-11(9)16/h2-5,10,13,16H,6-8H2,1H3,(H,18,19)
Stored Murcko scaffold: [N]1CCSC1c2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · 83473-93-2