Molecule card · MolClass #13077

1917801

1917801: 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: 13077
InChIKey: VCWQHAMYKPRLBC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc2cc3C(C)CC(=O)Oc3(cc2(O))
Standard InChI: InChI=1S/C17H14O6S/c1-10-3-5-12(6-4-10)24(20,21)23-16-8-13-11(2)7-17(19)22-15(13)9-14(16)18/h3-9,18H,1-2H3
Stored Murcko scaffold: O(Sc1ccccc1)c2ccc3O[CH]C=Cc3c2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.536; 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 · 1917801