Structure of molecule 834

Molecule card · MolClass #834

LOPAC 01127

LOPAC 01127: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

3 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
PirfenidoneCompound induced Neuronal Stem Cell Differentiation · compound_name
40632P.falciparum Sensitivity · compound_name
123092043Liver Toxcicity · compound_name
MolClass ID
834
InChIKey
ISWRGOKTTBVCFA-UHFFFAOYSA-N
Canonical SMILES
CC=1C=CC(=O)N(C=1)c2ccccc2
Standard InChI
InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C=CC=C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
20.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
185.222 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.776
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
93.6%
Applicability domain
In domain
Scaffold similarity
77.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
57.9%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
64.9%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
72.2%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
59.8%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
97.0%
Applicability domain
Outside domain
Scaffold similarity
37.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
52.0%
Applicability domain
Outside domain
Scaffold similarity
43.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
66.9%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
86.7%
Applicability domain
Outside domain
Scaffold similarity
37.6%

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
32.5%

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
In domain
Scaffold similarity
56.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 865

  • P.falciparum Sensitivity

    Dataset #8 · 40632

  • Liver Toxcicity

    Dataset #17 · 123092043