Molecule card · MolClass #13604

1922309

1922309: 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: 13604
InChIKey: SOYMHPXPFITAFZ-UHFFFAOYSA-N
Canonical SMILES: NS(=O)(=O)c1cccc(c1)NC3Nc4ccccc4(NC3(NS(=O)(=O)c2ccc(cc2)Br))
Standard InChI: InChI=1S/C20H16BrN5O4S2/c21-13-8-10-15(11-9-13)32(29,30)26-20-19(24-17-6-1-2-7-18(17)25-20)23-14-4-3-5-16(12-14)31(22,27)28/h1-12H,(H,23,24)(H,25,26)(H2,22,27,28)
Stored Murcko scaffold: n1c2ccccc2nc(Nc3ccccc3)c1NSc4ccccc4

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.

1915832#12823
1604431#13349
1919885#13399
1919978#13420
1693025#13423
1604390#13651
1518366#13653
1570729#13654
1645302#13658

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.741; 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 · 1922309