Structure of molecule 794

Molecule card · MolClass #794

LOPAC 01083

LOPAC 01083: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

4 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
NiclosamideCompound induced Neuronal Stem Cell Differentiation · compound_name
NiclosamideFlucanozole Synergizer · compound_name
4477P.falciparum Sensitivity · compound_name
MolClass ID
794
InChIKey
RJMUSRYZPJIFPJ-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])Cl
Standard InChI
InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
Stored Murcko scaffold
c1ccc(cc1)[CH]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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
92.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.12 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.152
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
81.6%
Applicability domain
In domain
Scaffold similarity
97.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
84.8%
Applicability domain
In domain
Scaffold similarity
88.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
66.2%
Applicability domain
In domain
Scaffold similarity
63.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
In domain
Scaffold similarity
87.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
56.4%
Applicability domain
In domain
Scaffold similarity
64.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
58.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
61.0%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
73.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
50.1%
Applicability domain
In domain
Scaffold similarity
81.2%

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
68.3%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.3%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
69.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 824

  • Flucanozole Synergizer

    Dataset #3 · Niclosamide

  • Ames Categorization

    Dataset #6 · 50-65-7

  • P.falciparum Sensitivity

    Dataset #8 · 4477