Molecule card · MolClass #1015

LOPAC 00638

LOPAC 00638: 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: SulfaphenazoleCompound induced Neuronal Stem Cell Differentiation · compound_name
SulfaphenazoleFlucanozole Synergizer · compound_name
SULFAPHENAZOLECompound accumulation in C. elegans · compound_name
5335P.falciparum Sensitivity · compound_name
103306370Liver Toxcicity · compound_name
MolClass ID: 1015
InChIKey: QWCJHSGMANYXCW-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc3ccnn3(c2ccccc2)
Standard InChI: InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
Stored Murcko scaffold: n1ccc(NSc2ccccc2)n1-c3ccccc3

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.

AZM693#92679
AZM844#92824
AZM847#92827
AZM851#92831
AZM853#92833
AZM863#92842
AZM868#92847
AZM869#92848
AZM877#92856
AZM878#92857
AZM879#92858
AZM887#92866
AZM888#92867

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.531; 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: 98.1%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 72.4%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 79.7%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 65.9%
Applicability domain: Outside domain
Scaffold similarity: 23.4%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 60.3%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 96.0%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 86.8%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

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: Outside domain
Scaffold similarity: 46.6%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 20.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1053
Flucanozole Synergizer
Dataset #3 · Sulfaphenazole
Compound accumulation in C. elegans
Dataset #4 · -15.3867454775791
P.falciparum Sensitivity
Dataset #8 · 5335
Auto-fluorescence Prediction
Dataset #13 · 944
Liver Toxcicity
Dataset #17 · 103306370