Structure of molecule 150771

Molecule card · MolClass #150771

CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.[IH-]

CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.[IH-]: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
150771
InChIKey
DNSCXAFEZSHPQU-UHFFFAOYSA-N
Canonical SMILES
[IH-].C=1C=CC2=C(C1)C=CC(C=CC3=CC=C(C=C3)N(C)C)=[N+]2C
Standard InChI
InChI=1S/C20H21N2.HI/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3;/h4-15H,1-3H3;1H/q+1;-1
Stored Murcko scaffold
c1ccc(cc1)C=Cc2ccc3ccccc3[nH+]2

Registry normalization: IMPORTED_CDK_2_12. 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
1
CDK 2.12 · 2026-10-28
Hydrogen bond donors
0
CDK 2.12 · 2026-10-28
Rotatable bonds
3
CDK 2.12 · 2026-10-28
Topological polar surface area
7.12 Ų
CDK 2.12 · 2026-10-28
Molecular weight
417.307 g/mol
CDK 2.12 · 2026-10-28
XLogP
7.326
CDK 2.12 · 2026-10-28

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
83.7%
Applicability domain
In domain
Scaffold similarity
64.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
91.8%
Applicability domain
In domain
Scaffold similarity
71.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
57.9%
Applicability domain
In domain
Scaffold similarity
79.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
87.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.3%
Applicability domain
In domain
Scaffold similarity
50.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
67.2%
Applicability domain
Outside domain
Scaffold similarity
45.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
79.6%
Applicability domain
In domain
Scaffold similarity
59.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
66.3%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
94.8%

Recorded

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence
92.5%
Applicability domain
In domain
Scaffold similarity
65.3%

Recorded

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence
86.7%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
93.7%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
82.5%
Applicability domain
Outside domain
Scaffold similarity
48.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
81.3%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
57.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
98.0%
Applicability domain
Outside domain
Scaffold similarity
45.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
61.9%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence
89.1%
Applicability domain
Outside domain
Scaffold similarity
46.3%

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
35.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
64.7%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.