Molecule card · MolClass #7531

4792-83-0

4792-83-0: 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: 7531
InChIKey: QUICZVHSJNKDBL-ZCXUNETKSA-N
Canonical SMILES: CCOc1ccc(cc1)N=[N+]([O-])c2ccc(cc2)OCC
Standard InChI: InChI=1S/C16H18N2O3/c1-3-20-15-9-5-13(6-10-15)17-18(19)14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3/b18-17-
Stored Murcko scaffold: N(=[NH+]c1ccccc1)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.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.519; 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 · 4792-83-0