Molecule card · MolClass #12634

1914838

1914838: 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: 12634
InChIKey: AODPYUJESJBZFT-UHFFFAOYSA-N
Canonical SMILES: NS(=O)(=O)c1ccc(cc1)NC(NC(=O)c2cccc(c2)Cl)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C15H13Cl4N3O3S/c16-10-3-1-2-9(8-10)13(23)22-14(15(17,18)19)21-11-4-6-12(7-5-11)26(20,24)25/h1-8,14,21H,(H,22,23)(H2,20,24,25)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCNc2ccccc2

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.

1917702#13061
1918825#13268
1914900#13719

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.16 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.405; 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 · 1914838