Molecule card · MolClass #827

LOPAC 01144

LOPAC 01144: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

6 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: PiroxicamCompound induced Neuronal Stem Cell Differentiation · compound_name
piroxicamCaco2 Penetration · compound_name
PiroxicamFlucanozole Synergizer · compound_name
PIROXICAMCompound accumulation in C. elegans · compound_name
piroxicamBlood Brain Barrier · compound_name
103174787Liver Toxcicity · compound_name
MolClass ID: 827
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Canonical SMILES: CN3C(C(=O)Nc1ccccn1)=C(O)c2ccccc2S3(=O)(=O)
Standard InChI: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
Stored Murcko scaffold: n1ccccc1N[CH]C2=Cc3ccccc3SN2

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.

49681799#30331

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.768; 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: 51.6%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 60.1%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 28.8%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.6%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-10-30

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-30

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 858
Caco2 Penetration
Dataset #2 · piroxicam
Flucanozole Synergizer
Dataset #3 · Piroxicam
Compound accumulation in C. elegans
Dataset #4 · -6.0366586852277
Blood Brain Barrier
Dataset #7 · piroxicam
Liver Toxcicity
Dataset #17 · 103174787