Molecule card · MolClass #12838

1915921

1915921: 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: 12838
InChIKey: GQAPLPATGBAPRB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(N)nc(n2)c3ccccc3(OC)
Standard InChI: InChI=1S/C19H18N6O6S/c1-30-13-9-5-3-7-11(13)15-21-17(20)23-18(22-15)24-19(27)25-32(28,29)14-10-6-4-8-12(14)16(26)31-2/h3-10H,1-2H3,(H4,20,21,22,23,24,25,27)
Stored Murcko scaffold: n1cnc(nc1N[CH]NSc2ccccc2)-c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.546; 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 · 1915921