Molecule card · MolClass #1554
Trimethobenzamide hydrochloride
Trimethobenzamide 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
- Trimethobenzamide hydrochlorideFlucanozole Synergizer · compound_name
- MolClass ID
- 1554
- InChIKey
- FEZBIKUBAYAZIU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C(=O)NCc2ccc(cc2)OCCN(C)C
- Standard InChI
- InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.382
- 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 · Trimethobenzamide hydrochloride