Structure of molecule 8064

Molecule card · MolClass #8064

120812-51-3

120812-51-3: 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
8064
InChIKey
QRIUZXYUEZGXBP-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c4ccc2c1CCCCc1c5c3c(ccc4(c23))ccc5[N+](=O)[O-]
Standard InChI
InChI=1S/C20H14N2O4/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/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 Ų
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Ames Categorization

    Dataset #6 · 120812-51-3