Molecule card · MolClass #4515

139259-93-1

139259-93-1: 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: 4515
InChIKey: OMBCVEKVDBLGBE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)ON(OCc1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2
Standard InChI: InChI=1S/C20H23NO4/c1-15(22)25-21(19(23)17-8-6-5-7-9-17)24-14-16-10-12-18(13-11-16)20(2,3)4/h5-13H,14H2,1-4H3
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: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.098; 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 · 139259-93-1