Molecule card · MolClass #13393

1919855

1919855: 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: 13393
InChIKey: UPEIEILHMZWLFO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc3n(n1)c2cc(C)nn2c4c(C=O)c(C)nn34
Standard InChI: InChI=1S/C13H12N6O/c1-7-4-12-17(14-7)11-5-8(2)15-18(11)13-10(6-20)9(3)16-19(12)13/h4-6H,1-3H3
Stored Murcko scaffold: n1ccc-2n1-c3ccnn3-c4ccnn24

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.025; 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 · 1919855