Structure of molecule 1232

Molecule card · MolClass #1232

acebutolol_ester

acebutolol_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
acebutolol_esterCaco2 Penetration · compound_name
MolClass ID
1232
InChIKey
QYVIDGOWKBIZBU-UHFFFAOYSA-N
Canonical SMILES
CCCC(=O)Nc2ccc(OCC(CNC(C)C)OC(=O)C1CC1)c(c2)C(C)=O
Standard InChI
InChI=1S/C22H32N2O5/c1-5-6-21(26)24-17-9-10-20(19(11-17)15(4)25)28-13-18(12-23-14(2)3)29-22(27)16-7-8-16/h9-11,14,16,18,23H,5-8,12-13H2,1-4H3,(H,24,26)
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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
93.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.661
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 · acebutolol_ester