Molecule card · MolClass #2769

139259-95-3

139259-95-3: 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: 2769
InChIKey: XNPHDVFHLWSNQW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)ON(OCc1ccc(cc1)c2ccccc2)C(=O)c3ccccc3
Standard InChI: InChI=1S/C22H19NO4/c1-17(24)27-23(22(25)21-10-6-3-7-11-21)26-16-18-12-14-20(15-13-18)19-8-4-2-5-9-19/h2-15H,16H2,1H3
Stored Murcko scaffold: [N](OCc1ccc(cc1)-c2ccccc2)[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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.221; 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 · 139259-95-3