Structure of molecule 1129

Molecule card · MolClass #1129

LOPAC 00120

LOPAC 00120: 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
TerfenadineCompound induced Neuronal Stem Cell Differentiation · compound_name
TerfenadineFlucanozole Synergizer · compound_name
5405P.falciparum Sensitivity · compound_name
103181781Liver Toxcicity · compound_name
855647Mitochondrial Fusion · compound_name
MolClass ID
1129
InChIKey
GUGOEEXESWIERI-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4
Standard InChI
InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)CCCCN2CCC(CC2)C(c3ccccc3)c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
43.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.675 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.105
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

active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.6%
Applicability domain
In domain
Scaffold similarity
76.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
78.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
54.9%
Applicability domain
Outside domain
Scaffold similarity
47.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.1%
Applicability domain
In domain
Scaffold similarity
64.4%

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
50.6%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
84.0%
Applicability domain
In domain
Scaffold similarity
64.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
61.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
86.8%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
50.7%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
67.4%
Applicability domain
In domain
Scaffold similarity
84.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1171

  • Flucanozole Synergizer

    Dataset #3 · Terfenadine

  • P.falciparum Sensitivity

    Dataset #8 · 5405

  • Liver Toxcicity

    Dataset #17 · 103181781

  • Mitochondrial Fusion

    Dataset #19 · 855647

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM201