Molecule card · MolClass #12936

1916910

1916910: 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: 12936
InChIKey: GWPDVBQFDDXRJW-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)Oc2ccc(cc2)c3cc(cc(c3)c4ccc(cc4)Oc5ccccc5)c6ccc(cc6)Oc7ccccc7
Standard InChI: InChI=1S/C42H30O3/c1-4-10-37(11-5-1)43-40-22-16-31(17-23-40)34-28-35(32-18-24-41(25-19-32)44-38-12-6-2-7-13-38)30-36(29-34)33-20-26-42(27-21-33)45-39-14-8-3-9-15-39/h1-30H
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)-c3cc(cc(c3)-c4ccc(Oc5ccccc5)cc4)-c6ccc(Oc7ccccc7)cc6

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 582.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 12.285; 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 · 1916910