Molecule card · MolClass #6131

139259-91-9

139259-91-9: 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: 6131
InChIKey: NATWBGBZPDMXFX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CON(OC(C)=O)C(=O)c2ccccc2
Standard InChI: InChI=1S/C17H17NO5/c1-13(19)23-18(17(20)15-6-4-3-5-7-15)22-12-14-8-10-16(21-2)11-9-14/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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.196; 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 · 139259-91-9