Molecule card · MolClass #2761

139259-94-2

139259-94-2: 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: 2761
InChIKey: XJTLBCYOAYUFSH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)ON(OCc1ccc(C)cc1)C(=O)c2ccccc2
Standard InChI: InChI=1S/C17H17NO4/c1-13-8-10-15(11-9-13)12-21-18(22-14(2)19)17(20)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
Stored Murcko scaffold: [N](OCc1ccccc1)[CH]c2ccccc2

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.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.718; 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 · 139259-94-2