Molecule card · MolClass #13460

1920229

1920229: 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: 13460
InChIKey: BQKCJZTWOQOUSP-RXNPPNLSSA-N
Canonical SMILES: CC(=O)C(=NNc1ccccc1)N=Nc2ccccc2
Standard InChI: InChI=1S/C15H14N4O/c1-12(20)15(18-16-13-8-4-2-5-9-13)19-17-14-10-6-3-7-11-14/h2-11,16H,1H3/b18-15-,19-17?
Stored Murcko scaffold: N(=Nc1ccccc1)C=NNc2ccccc2

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.

51087879#29029
24816378#43947

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 66.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.15; 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 · 1920229