Molecule card · MolClass #13422

1919984

1919984: 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: 13422
InChIKey: DLHQGPZLSQIGIL-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Nc1ccc(cc1)Br)c2ccc(cc2)c3ccc(cc3)S(=O)(=O)Nc4ccc(cc4)Br
Standard InChI: InChI=1S/C24H18Br2N2O4S2/c25-19-5-9-21(10-6-19)27-33(29,30)23-13-1-17(2-14-23)18-3-15-24(16-4-18)34(31,32)28-22-11-7-20(26)8-12-22/h1-16,27-28H
Stored Murcko scaffold: S(Nc1ccccc1)c2ccc(cc2)-c3ccc(SNc4ccccc4)cc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.266; 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 · 1919984