Molecule card · MolClass #948
LOPAC 00596
LOPAC 00596: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Piperidine-4-sulphonic acidCompound induced Neuronal Stem Cell Differentiation · compound_name4838P.falciparum Sensitivity · compound_name
- MolClass ID
- 948
- InChIKey
- UGBJGGRINDTHIH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(O)C1CCNCC1
- Standard InChI
- InChI=1S/C5H11NO3S/c7-10(8,9)5-1-3-6-4-2-5/h5-6H,1-4H2,(H,7,8,9)
- Stored Murcko scaffold
- N1CCCCC1
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 00592#11
- LOPAC 00866#395
- LOPAC 00597#640
- LOPAC 01032#705
- LOPAC 00375#764
- LOPAC 01141#866
- LOPAC 00387#890
- (cis-) Nanophine#1831
- 100-75-4#2863
- 57541-73-8#3049
- 2226-96-2#3085
- 55556-85-9#3725
- 55556-93-9#4284
- 14691-88-4#4445
- 65445-61-6#4980
- 13603-07-1#5810
- 65445-60-5#5847
- 2564-83-2#6012
- 15104-03-7#6476
- 7247-89-4#7266
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 165.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.908
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 91.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 87.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 96.7%
- Applicability domain
- In domain
- Scaffold similarity
- 87.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 96.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 83.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 982
P.falciparum Sensitivity
Dataset #8 · 4838