Molecule card · MolClass #8568

75965-74-1

75965-74-1: 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: 8568
InChIKey: BRRIJZQYTOFDAF-UHFFFAOYSA-N
Canonical SMILES: COc3ccc2c(ccc1oc(cc12)[N+](=O)[O-])c3
Standard InChI: InChI=1S/C13H9NO4/c1-17-9-3-4-10-8(6-9)2-5-12-11(10)7-13(18-12)14(15)16/h2-7H,1H3
Stored Murcko scaffold: o1ccc2c1ccc3ccccc32

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.

101688-02-2#9071
22409718#49995

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: 65.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.31; 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 · 75965-74-1