Molecule card · MolClass #13559

1921442

1921442: 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: 13559
InChIKey: CLMDRUVDCBSORO-JLPGSUDCSA-N
Canonical SMILES: Oc1ccc(cc1)C=NNc2nc(cc(n2)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C23H18N4O/c28-20-13-11-17(12-14-20)16-24-27-23-25-21(18-7-3-1-4-8-18)15-22(26-23)19-9-5-2-6-10-19/h1-16,28H,(H,25,26,27)/b24-16-
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(cc(n2)-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.

17432506#50790
17432610#50806

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.21; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1921442