Molecule card · MolClass #12499

1913621

1913621: 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: 12499
InChIKey: WKMJEKAHHNDAEI-UHFFFAOYSA-N
Canonical SMILES: Nc1ccccc1C(=O)NN=C3c4ccccc4(Oc2ccccc23)
Standard InChI: InChI=1S/C20H15N3O2/c21-16-10-4-1-7-13(16)20(24)23-22-19-14-8-2-5-11-17(14)25-18-12-6-3-9-15(18)19/h1-12H,21H2,(H,23,24)
Stored Murcko scaffold: N(N[CH]c1ccccc1)=C2c3ccccc3Oc4ccccc42

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.457; 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 · 1913621