Molecule card · MolClass #13390

1313383

1313383: 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: 13390
InChIKey: JXUQDYVWLJXWEG-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(C(=O)Nc1ccc2oc(nc2(c1))c3ccc(C)cc3)
Standard InChI: InChI=1S/C22H18N2O3/c1-14-7-9-15(10-8-14)22-24-18-13-16(11-12-20(18)27-22)23-21(25)17-5-3-4-6-19(17)26-2/h3-13H,1-2H3,(H,23,25)
Stored Murcko scaffold: n1c(oc2ccc(cc12)N[CH]c3ccccc3)-c4ccccc4

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.

1581530#13343
1576144#13491

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.203; 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 · 1313383