Molecule card · MolClass #7930

81316-80-5

81316-80-5: 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: 7930
InChIKey: SOJSECJEJPKNFV-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c3ccc2c4cc5ccccc5(cc4(c1cccc3(c12)))
Standard InChI: InChI=1S/C20H11NO2/c22-21(23)19-9-8-15-18-11-13-5-2-1-4-12(13)10-17(18)14-6-3-7-16(19)20(14)15/h1-11H
Stored Murcko scaffold: c1ccc2cc3-c4cccc5cccc(-c3cc2c1)c54

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: 0; 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: 43.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.304; 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.

Ames Categorization
Dataset #6 · 81316-80-5