Molecule card · MolClass #1109
LOPAC 00540
LOPAC 00540: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Ketanserin tartrateCompound induced Neuronal Stem Cell Differentiation · compound_nameKetanserin tartrate hydrateFlucanozole Synergizer · compound_name135348P.falciparum Sensitivity · compound_name103167043Liver Toxcicity · compound_name
- MolClass ID
- 1109
- InChIKey
- FPCCSQOGAWCVBH-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc4ccccc4(C(=O)N3(CCN1CCC(CC1)C(=O)c2ccc(F)cc2))
- Standard InChI
- InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2CCN(CCN3[CH]Nc4ccccc4[CH]3)CC2
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
- 6
- 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
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 53.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 68.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 53.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1149
Flucanozole Synergizer
Dataset #3 · Ketanserin tartrate hydrate
P.falciparum Sensitivity
Dataset #8 · 135348
Liver Toxcicity
Dataset #17 · 103167043