Molecule card · MolClass #12807

1647017

1647017: 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: 12807
InChIKey: MQDXJDFUBJJHIB-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1C(=O)Nc2ccc(cc2Cl)NS(=O)(=O)c3ccc(cc3)Cl)Cl
Standard InChI: InChI=1S/C19H13Cl3N2O4S/c20-11-1-5-14(6-2-11)29(27,28)24-13-4-7-17(16(22)10-13)23-19(26)15-9-12(21)3-8-18(15)25/h1-10,24-25H,(H,23,26)
Stored Murcko scaffold: S(Nc1ccc(cc1)N[CH]c2ccccc2)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.

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.743 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.064; 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 · 1647017