Molecule card · MolClass #8177

475-80-9

475-80-9: 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: 8177
InChIKey: MEEXETVZNQYRSP-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c2cc1OCOc1c3c4ccccc4(cc(c23)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
Stored Murcko scaffold: O1c2ccc3ccc4ccccc4c3c2OC1

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.

35142-06-4#3464
35142-05-3#7134
38965-71-8#7779
1169-60-4#8152
85272411#29748
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3#155881

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.55; 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 · 475-80-9