Molecule card · MolClass #504
LOPAC 00285
LOPAC 00285: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
7 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Fluphenazine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameFluphenazine dihydrochlorideFlucanozole Synergizer · compound_nameFLUPHENAZINE HYDROCHLORIDECompound accumulation in C. elegans · compound_nameFluphenazineBlood Brain Barrier · compound_name67356P.falciparum Sensitivity · compound_name
- MolClass ID
- 504
- InChIKey
- PLDUPXSUYLZYBN-UHFFFAOYSA-N
- Canonical SMILES
- OCCN4CCN(CCCN3c1ccccc1Sc2ccc(cc23)C(F)(F)F)CC4
- Standard InChI
- InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
- 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 01145#956
- LOPAC 00319#1148
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.16
- 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 · 522
Flucanozole Synergizer
Dataset #3 · Fluphenazine dihydrochloride
Compound accumulation in C. elegans
Dataset #4 · 3.66909196686252
Toxicity Benchmark
Dataset #5 · 146-56-5
Ames Categorization
Dataset #6 · 146-56-5
Blood Brain Barrier
Dataset #7 · Fluphenazine
P.falciparum Sensitivity
Dataset #8 · 67356