Molecule card · MolClass #1164
LOPAC 00160
LOPAC 00160: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Xylazine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameXylazineFlucanozole Synergizer · compound_name68554P.falciparum Sensitivity · compound_name
- MolClass ID
- 1164
- InChIKey
- BPICBUSOMSTKRF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(C)c2(NC1=NCCCS1)
- Standard InChI
- InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
- Stored Murcko scaffold
- N1=C(SCCC1)Nc2ccccc2
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.
- 22405062#32491
- Cl.Cc1cccc(C)c1NC1SCCCN=1#153656
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 84.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 80.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.8%
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
- 23.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1207
Flucanozole Synergizer
Dataset #3 · Xylazine
P.falciparum Sensitivity
Dataset #8 · 68554