Structure of molecule 1281

Molecule card · MolClass #1281

enalapril

enalapril: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
enalaprilCaco2 Penetration · compound_name
Enalapril maleateFlucanozole Synergizer · compound_name
EnalaprilBlood Brain Barrier · compound_name
103179319Liver Toxcicity · compound_name
855584Mitochondrial Fusion · compound_name
MolClass ID
1281
InChIKey
GBXSMTUPTTWBMN-XIRDDKMYSA-N
Canonical SMILES
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2CCCC2(C(O)=O)
Standard InChI
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CCCNC[CH]N2CCCC2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
95.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.11
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 · enalapril

  • Flucanozole Synergizer

    Dataset #3 · Enalapril maleate

  • Blood Brain Barrier

    Dataset #7 · Enalapril

  • Liver Toxcicity

    Dataset #17 · 103179319

  • Mitochondrial Fusion

    Dataset #19 · 855584