Molecule card · MolClass #3280

139259-92-0

139259-92-0: 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: 3280
InChIKey: UXZMENDRKLBIQW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)ON(OCc1ccc(cc1)Oc2ccccc2)C(=O)c3ccccc3
Standard InChI: InChI=1S/C22H19NO5/c1-17(24)28-23(22(25)19-8-4-2-5-9-19)26-16-18-12-14-21(15-13-18)27-20-10-6-3-7-11-20/h2-15H,16H2,1H3
Stored Murcko scaffold: [N](OCc1ccc(Oc2ccccc2)cc1)[CH]c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.762; 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 · 139259-92-0