Molecule card · MolClass #1735

Trimetazidine dihydrochloride

Trimetazidine dihydrochloride: 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: Trimetazidine dihydrochlorideFlucanozole Synergizer · compound_name
103482102Liver Toxcicity · compound_name
MolClass ID: 1735
InChIKey: UHWVSEOVJBQKBE-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(CN1CCNCC1)c(OC)c2(OC)
Standard InChI: InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)CN2CCNCC2

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.

24800215#37504
24798417#39474
24800799#40421
4241059#40802
24800204#42900
24785434#46970
24782182#47080
CC(=O)NC(=O)C(=CN1CCN(CC1)Cc1ccccc1)C#N#154624
Cl.Cl.COc1ccc(CN2CCNCC2)c(OC)c1OC#155420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.654; 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.

Flucanozole Synergizer
Dataset #3 · Trimetazidine dihydrochloride
Liver Toxcicity
Dataset #17 · 103482102