Structure of molecule 82

Molecule card · MolClass #82

LOPAC 00339

LOPAC 00339: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
AIDACompound induced Neuronal Stem Cell Differentiation · compound_name
2071P.falciparum Sensitivity · compound_name
MolClass ID
82
InChIKey
LSTPKMWNRWCNLS-UHFFFAOYSA-N
Canonical SMILES
NC2(CCc1cc(ccc12)C(=O)O)(C(=O)O)
Standard InChI
InChI=1S/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
Stored Murcko scaffold
c1ccc2c(c1)CCC2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
100.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
221.21 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.865
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
93.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.4%
Applicability domain
In domain
Scaffold similarity
92.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
52.9%
Applicability domain
In domain
Scaffold similarity
75.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
64.5%
Applicability domain
Outside domain
Scaffold similarity
46.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
94.1%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.2%
Applicability domain
In domain
Scaffold similarity
62.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
53.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
91.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
91.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
53.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
95.4%
Applicability domain
In domain
Scaffold similarity
84.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 86

  • P.falciparum Sensitivity

    Dataset #8 · 2071