Molecule card · MolClass #13078

1917814

1917814: 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: 13078
InChIKey: NERFNEXXWTXEMR-ZHACJKMWSA-N
Canonical SMILES: OS(=O)(=O)c2cc(ccc2(C=Cc1ccccc1))n4nc5ccc3ccccc3c5(n4)
Standard InChI: InChI=1S/C24H17N3O3S/c28-31(29,30)23-16-20(14-12-19(23)11-10-17-6-2-1-3-7-17)27-25-22-15-13-18-8-4-5-9-21(18)24(22)26-27/h1-16H,(H,28,29,30)/b11-10+
Stored Murcko scaffold: n1c2ccc3ccccc3c2nn1-c4ccc(C=Cc5ccccc5)cc4

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.

1918385#13150

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.581; 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 · 1917814