Structure of molecule 156

Molecule card · MolClass #156

LOPAC 00102

LOPAC 00102: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
BRL 37344 sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
156
InChIKey
SNJIJYKMYQRHRC-UHFFFAOYSA-M
Canonical SMILES
CC(Cc1ccc(cc1)OCC(=O)O[Na])NCC(O)c2cccc(c2)Cl
Standard InChI
InChI=1S/C19H22ClNO4.Na/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24;/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24);/q;+1/p-1
Stored Murcko scaffold
c1ccc(cc1)CCNCCc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
67.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.818 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.528
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
51.0%
Applicability domain
In domain
Scaffold similarity
81.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.3%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
58.4%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
59.6%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.1%
Applicability domain
In domain
Scaffold similarity
72.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.2%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
65.2%
Applicability domain
In domain
Scaffold similarity
66.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
78.1%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
70.2%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
88.5%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
41.9%

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
79.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 163