Molecule card · MolClass #1249

oxprenolol_ester

oxprenolol_ester: 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

Imported compound names: oxprenolol_esterCaco2 Penetration · compound_name
MolClass ID: 1249
InChIKey: FNEOWXWRFNXODX-UHFFFAOYSA-N
Canonical SMILES: C=CCOc2ccccc2(OCC(CNC(C)C)OC(=O)C1CC1)
Standard InChI: InChI=1S/C19H27NO4/c1-4-11-22-17-7-5-6-8-18(17)23-13-16(12-20-14(2)3)24-19(21)15-9-10-15/h4-8,14-16,20H,1,9-13H2,2-3H3
Stored Murcko scaffold: O([CH]C1CC1)CCOc2ccccc2

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.

alprenolol_ester#1222
acebutolol_ester#1232

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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.

Caco2 Penetration
Dataset #2 · oxprenolol_ester