Molecule card · MolClass #3819

522-06-5

522-06-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3819
InChIKey: IMJCEVWDXKCHOI-UHFFFAOYSA-N
Canonical SMILES: COc3c4ccoc4(nc2c3(cc1OCOc1c2(OC)))
Standard InChI: InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3
Stored Murcko scaffold: n1c2occc2cc3cc4OCOc4cc13

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.

65847-03-2#2956
524-89-0#4893

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 62.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.241 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.215; 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.

Toxicity Benchmark
Dataset #5 · 522-06-5
Ames Categorization
Dataset #6 · 522-06-5