Structure of molecule 8180

Molecule card · MolClass #8180

109897-79-2

109897-79-2: 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
8180
InChIKey
QORAFNWCWBHYSS-ZIAGYGMSSA-N
Canonical SMILES
OC1C=Cc2cc3cc(ccc3(cc2(C1(O))))[N+](=O)[O-]
Standard InChI
InChI=1S/C14H11NO4/c16-13-4-2-9-5-10-6-11(15(18)19)3-1-8(10)7-12(9)14(13)17/h1-7,13-14,16-17H/t13-,14-/m1/s1
Stored Murcko scaffold
c1ccc2cc3c(C=CCC3)cc2c1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
83.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
257.242 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.585
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 · 109897-79-2