Structure of molecule 1222

Molecule card · MolClass #1222

alprenolol_ester

alprenolol_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
alprenolol_esterCaco2 Penetration · compound_name
MolClass ID
1222
InChIKey
JHPJDQZVFGYGME-UHFFFAOYSA-N
Canonical SMILES
C=CCc2ccccc2(OCC(CNC(C)C)OC(=O)C1CC1)
Standard InChI
InChI=1S/C19H27NO3/c1-4-7-15-8-5-6-9-18(15)22-13-17(12-20-14(2)3)23-19(21)16-10-11-16/h4-6,8-9,14,16-17,20H,1,7,10-13H2,2-3H3
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.

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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
47.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.79
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Caco2 Penetration

    Dataset #2 · alprenolol_ester