Molecule card · MolClass #13528

1921158

1921158: 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: 13528
InChIKey: YSGHGLXQMSKOSR-VAWYXSNFSA-N
Canonical SMILES: OS(=O)(=O)c3cc(ccc3(C=Cc1ccc(cc1S(=O)(=O)O)NS(=O)(=O)c2ccccc2))NS(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C26H22N2O10S4/c29-39(30,23-7-3-1-4-8-23)27-21-15-13-19(25(17-21)41(33,34)35)11-12-20-14-16-22(18-26(20)42(36,37)38)28-40(31,32)24-9-5-2-6-10-24/h1-18,27-28H,(H,33,34,35)(H,36,37,38)/b12-11+
Stored Murcko scaffold: S(Nc1ccc(C=Cc2ccc(cc2)NSc3ccccc3)cc1)c4ccccc4

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 234.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.726 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.536; 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 · 1921158