Structure of molecule 13722

Molecule card · MolClass #13722

1922497

1922497: 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
13722
InChIKey
MYCVFAAFKUCESD-MDWZMJQESA-N
Canonical SMILES
O=C(NN=Cc1ccc(cc1)[N+](=O)[O-])c2ccco2
Standard InChI
InChI=1S/C12H9N3O4/c16-12(11-2-1-7-19-11)14-13-8-9-3-5-10(6-4-9)15(17)18/h1-8H,(H,14,16)/b13-8+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2occc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
97.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
259.218 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.177
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 · 1922497