Molecule card · MolClass #7779

38965-71-8

38965-71-8: 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: 7779
InChIKey: LGZIKBZSCRORQN-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c2cc1OCOc1c3c4cccc(O)c4(cc(c23)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)
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
1169-60-4#8152
475-80-9#8177
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.144; 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 · 38965-71-8