Molecule card · MolClass #13416

1919964

1919964: 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: 13416
InChIKey: VPBYLYLGFWJTKS-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)NS(=O)(=O)c2ccc3C(=O)c4ccccc4(C(=O)c3(c2))
Standard InChI: InChI=1S/C22H16N2O5S/c1-13(25)23-14-6-8-15(9-7-14)24-30(28,29)16-10-11-19-20(12-16)22(27)18-5-3-2-4-17(18)21(19)26/h2-12,24H,1H3,(H,23,25)
Stored Murcko scaffold: S(Nc1ccccc1)c2ccc3cc4ccccc4cc3c2

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.

17511169#50511

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.055; 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 · 1919964