Molecule card · MolClass #12546

1914088

1914088: 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: 12546
InChIKey: HXIGAYUWPITFQG-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)C1CCS(=O)(=O)C1S(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C10H12O7S3/c11-18(12)7-6-9(20(15,16)17)10(18)19(13,14)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,15,16,17)
Stored Murcko scaffold: S(c1ccccc1)C2SCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 147.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.346; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914088