Molecule card · MolClass #13235

1918676

1918676: 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: 13235
InChIKey: XKXPVQQPDNKHHR-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Nc1ccc(cc1)I)c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C18H14INO2S/c19-16-8-10-17(11-9-16)20-23(21,22)18-12-6-15(7-13-18)14-4-2-1-3-5-14/h1-13,20H
Stored Murcko scaffold: S(Nc1ccccc1)c2ccc(cc2)-c3ccccc3

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.

1575494#13246
1918780#13247
1731684#13250
1310853#13286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.614; 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 · 1918676