Structure of molecule 13209

Molecule card · MolClass #13209

1918599

1918599: 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
13209
InChIKey
CXJPZQPJCSHRAD-NTUHNPAUSA-N
Canonical SMILES
Cc2nn(C)c(NN=Cc1ccccc1(O))c2[N+](=O)[O-]
Standard InChI
InChI=1S/C12H13N5O3/c1-8-11(17(19)20)12(16(2)15-8)14-13-7-9-5-3-4-6-10(9)18/h3-7,14,18H,1-2H3/b13-7+
Stored Murcko scaffold
n1ccc([nH]1)NN=Cc2ccccc2

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.

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
105.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
275.264 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.01
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 · 1918599