Molecule card · MolClass #13243

1639363

1639363: 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: 13243
InChIKey: HWXAITQKFHOMLE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc3ccc(cc3(C(=O)Nc2ccc(c(c2)Cl)Cl))Cl
Standard InChI: InChI=1S/C20H15Cl3N2O3S/c1-12-2-6-15(7-3-12)29(27,28)25-19-9-4-13(21)10-16(19)20(26)24-14-5-8-17(22)18(23)11-14/h2-11,25H,1H3,(H,24,26)
Stored Murcko scaffold: S(Nc1ccccc1[CH]Nc2ccccc2)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.

1918591#13202
17506847#50622

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.77 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.151; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1639363