Molecule card · MolClass #9195

Pethidine

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: PethidineBlood Brain Barrier · compound_name
103184537Liver Toxcicity · compound_name
MolClass ID: 9195
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(C)CC1)c2ccccc2
Standard InChI: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2CCNCC2

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.

34798-80-6#2774
865087#28814
856449#29427
24802819#31461
14725144#37295
24802865#38290
14725797#38298
856032#39074
14724590#39596
24806632#39925
14721727#40519
14726278#42093
24786745#46278
24790204#48019
S 13216#80679
S 13644#80680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.63; 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.

Blood Brain Barrier
Dataset #7 · Pethidine
Liver Toxcicity
Dataset #17 · 103184537