Molecule card · MolClass #873
LOPAC 00296
LOPAC 00296: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PimozideCompound induced Neuronal Stem Cell Differentiation · compound_namePimozideFlucanozole Synergizer · compound_namePIMOZIDECompound accumulation in C. elegans · compound_name16362P.falciparum Sensitivity · compound_name103503415Liver Toxcicity · compound_name855710Mitochondrial Fusion · compound_name
- MolClass ID
- 873
- InChIKey
- YVUQSNJEYSNKRX-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1ccccc1N2C5CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC5
- Standard InChI
- InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)CCCN3CCC(N4[CH]Nc5ccccc54)CC3
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
- 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
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.605
- 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
active
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 65.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 69.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 74.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 904
Flucanozole Synergizer
Dataset #3 · Pimozide
Compound accumulation in C. elegans
Dataset #4 · -9.1549365001651
Toxicity Benchmark
Dataset #5 · 2062-78-4
P.falciparum Sensitivity
Dataset #8 · 16362
Liver Toxcicity
Dataset #17 · 103503415
Mitochondrial Fusion
Dataset #19 · 855710