Molecule card · MolClass #1148
LOPAC 00319
LOPAC 00319: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
6 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Trifluoperazine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameTrifluoperazine dihydrochlorideFlucanozole Synergizer · compound_nameTRIFLUOPERAZINE HYDROCHLORIDECompound accumulation in C. elegans · compound_nameTrifluoperazineBlood Brain Barrier · compound_name66064P.falciparum Sensitivity · compound_name
- MolClass ID
- 1148
- InChIKey
- ZEWQUBUPAILYHI-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCN(CCCN3c1ccccc1Sc2ccc(cc23)C(F)(F)F)CC4
- Standard InChI
- InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
- Stored Murcko scaffold
- S1c2ccccc2N(c3ccccc13)CCCN4CCNCC4
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 00285#504
- LOPAC 01145#956
- LOPAC 00300#1176
- Thiethylperazine malate#2048
- Thioproperazine dimesylate#2060
- 2746-81-8#3094
- 5002-47-1#5772
- 1916461#12882
- 124963228#25093
- Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#152012
- Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#153730
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O#153738
- CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O#155225
- CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.CS(O)(=O)=O.CS(O)(=O)=O#155297
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O#155797
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.869
- 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 induced Neuronal Stem Cell Differentiation
Dataset #1 · 1190
Flucanozole Synergizer
Dataset #3 · Trifluoperazine dihydrochloride
Compound accumulation in C. elegans
Dataset #4 · 9.17115969811772
Blood Brain Barrier
Dataset #7 · Trifluoperazine
P.falciparum Sensitivity
Dataset #8 · 66064
BetaCell Transdifferentiation
Dataset #11 · 437