Molecule card · MolClass #13090

1917892

1917892: 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: 13090
InChIKey: WYGGAYBFDHIUKE-QBDURLHVSA-N
Canonical SMILES: O=C(NN=C(C=Cc1ccccc1)c2ccccc2)Nc3ccccc3
Standard InChI: InChI=1S/C22H19N3O/c26-22(23-20-14-8-3-9-15-20)25-24-21(19-12-6-2-7-13-19)17-16-18-10-4-1-5-11-18/h1-17H,(H2,23,25,26)/b17-16+,24-21-
Stored Murcko scaffold: N(N[CH]Nc1ccccc1)=C(C=Cc2ccccc2)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.477; 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 · 1917892