Molecule card · MolClass #13156

1918408

1918408: 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: 13156
InChIKey: SQAKQVFOMMLRPR-IWGRKNQJSA-N
Canonical SMILES: OS(=O)(=O)c4ccccc4(C=Cc1ccc(cc1)c2ccc(cc2)C=Cc3ccccc3S(=O)(=O)O)
Standard InChI: InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13+,20-14+
Stored Murcko scaffold: c1ccc(cc1)C=Cc2ccc(cc2)-c3ccc(C=Cc4ccccc4)cc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.452; 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 · 1918408