Molecule card · MolClass #13434

1920008

1920008: 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: 13434
InChIKey: GRQXVSJNTBTQGS-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2ccc3c1ccc(cc1S(=O)(=O)c3(c2))NC(=O)c5cccc4ccccc45)c7cccc6ccccc67
Standard InChI: InChI=1S/C34H22N2O4S/c37-33(29-13-5-9-21-7-1-3-11-25(21)29)35-23-15-17-27-28-18-16-24(20-32(28)41(39,40)31(27)19-23)36-34(38)30-14-6-10-22-8-2-4-12-26(22)30/h1-20H,(H,35,37)(H,36,38)
Stored Murcko scaffold: s1c2cc(ccc2c3ccc(cc13)N[CH]c4cccc5ccccc54)N[CH]c6cccc7ccccc76

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.388; 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 · 1920008