Molecule card · MolClass #2350
1-(4-chlorophenyl)-2-[5-phenyl-2-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]ethanone
1-(4-chlorophenyl)-2-[5-phenyl-2-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiaz…: 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
- 1-(4-chlorophenyl)-2-[5-phenyl-2-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]ethanoneCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2350
- InChIKey
- HVQHWVXRAYSSOA-INIZCTEOSA-N
- Canonical SMILES
- O=C(CC2(NN=C(c1ccccc1)S2)(C(F)(F)F))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H12ClF3N2OS/c18-13-8-6-11(7-9-13)14(24)10-16(17(19,20)21)23-22-15(25-16)12-4-2-1-3-5-12/h1-9,23H,10H2/t16-/m0/s1
- Stored Murcko scaffold
- N=1NC(SC1c2ccccc2)C[CH]c3ccccc3
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.694
- 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.
Compound accumulation in C. elegans
Dataset #4 · 7.78756093437849