Molecule card · MolClass #8169

120812-52-4

120812-52-4: 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: 8169
InChIKey: BGRKSNLDCBTZRS-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c5ccc2ccc3ccc(c4c1CCCCc1c5(c2c34))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H14N2O4/c23-21(24)15-9-7-11-5-6-12-8-10-16(22(25)26)20-14-4-2-1-3-13(14)19(15)17(11)18(12)20/h5-10H,1-4H2
Stored Murcko scaffold: c1cc2ccc3cccc4c3c2c(c1)c5c4CCCC5

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: 346.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.392; 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 · 120812-52-4