Molecule card · MolClass #13726

1916090

1916090: 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: 13726
InChIKey: CKWMTKWRDRUQIR-OQLLNIDSSA-N
Canonical SMILES: Oc1ccc(cc1)C(=O)NN=Cc2ccccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C14H11N3O4/c18-12-7-5-10(6-8-12)14(19)16-15-9-11-3-1-2-4-13(11)17(20)21/h1-9,18H,(H,16,19)/b15-9+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccccc2

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.

1922439#11862
2082285#11985
3551925#12053
3551946#12054
3551950#12055
3551953#12056
3551980#12058
3552033#12059
3552062#12063
3552065#12064
3552091#12065
3552175#12067
3552211#12070
3552215#12071
3552305#12077
3552309#12078
3552317#12079
3553145#12086
3553366#12087
3622731#12164

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 104.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.262; 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 · 1916090