Molecule card · MolClass #8335

120812-48-8

120812-48-8: 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: 8335
InChIKey: JQYDZVJBMITZCN-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c4ccc2c1ccccc1c5c3c(ccc4(c23))ccc5[N+](=O)[O-]
Standard InChI: InChI=1S/C20H10N2O4/c23-21(24)16-10-8-14-12-3-1-2-4-13(12)20-17(22(25)26)9-6-11-5-7-15(16)19(14)18(11)20/h1-10H
Stored Murcko scaffold: c1ccc2c(c1)c3cccc4ccc5cccc2c5c43

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.196; 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 · 120812-48-8