Molecule card · MolClass #12541

1914075

1914075: 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: 12541
InChIKey: GRUMAJYLODRFJZ-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)S(=O)(=O)c5ccc(cc5)Oc6ccc(O)cc6
Standard InChI: InChI=1S/C36H26O8S2/c37-27-5-9-29(10-6-27)43-31-13-21-35(22-14-31)45(39,40)33-17-1-25(2-18-33)26-3-19-34(20-4-26)46(41,42)36-23-15-32(16-24-36)44-30-11-7-28(38)8-12-30/h1-24,37-38H
Stored Murcko scaffold: O(c1ccccc1)c2ccc(Sc3ccc(cc3)-c4ccc(Sc5ccc(Oc6ccccc6)cc5)cc4)cc2

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 650.72 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.896; 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 · 1914075