Molecule card · MolClass #13194

1918561

1918561: 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: 13194
InChIKey: WBGSGFZNXULLAO-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc(cc1[N+](=O)[O-])N3CCCc2ccccc23
Standard InChI: InChI=1S/C15H13N3O4/c19-17(20)14-8-7-12(10-15(14)18(21)22)16-9-3-5-11-4-1-2-6-13(11)16/h1-2,4,6-8,10H,3,5,9H2
Stored Murcko scaffold: c1ccc(cc1)N2c3ccccc3CCC2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.728; 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 · 1918561