Molecule card · MolClass #12637

1914851

1914851: 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: 12637
InChIKey: QWZTWQSSRYKZTE-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(COP(=O)(OC1)C(NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)
Standard InChI: InChI=1S/C13H17Cl3NO5PS/c1-12(2)8-21-23(18,22-9-12)11(13(14,15)16)17-24(19,20)10-6-4-3-5-7-10/h3-7,11,17H,8-9H2,1-2H3
Stored Murcko scaffold: O1P(OCCC1)CNSc2ccccc2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.737; 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 · 1914851