Molecule card · MolClass #1937
S(-)Eticlopride hydrochloride
S(-)Eticlopride hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- S(-)Eticlopride hydrochlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1937
- InChIKey
- AADCDMQTJNYOSS-LBPRGKRZSA-N
- Canonical SMILES
- CCc2cc(c(OC)c(C(=O)NCC1CCCN1(CC))c2(O))Cl
- Standard InChI
- InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCC2NCCC2
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.
- LOPAC 00385#603
- LOPAC 00308#971
- LOPAC 00306#1005
- Remoxipride Hydrochloride#1457
- 11663304#9499
- 688272#9603
- 26719747#38133
- CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.OC(C(O)C(O)=O)C(O)=O#153741
- Cl.CCN1CCCC1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC#155098
- Cl.CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC#155237
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.925
- 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.
Flucanozole Synergizer
Dataset #3 · S(-)Eticlopride hydrochloride