Structure of molecule 155808

Molecule card · MolClass #155808

CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O

CN(C)CCN(Cc1ccccc1)c1ccccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O: 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
155808
InChIKey
GGRBYIUPUOYRLQ-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CC(O)(C(=O)O)CC(=O)O.N=1C=CC=CC1N(CC=2C=CC=CC2)CCN(C)C
Standard InChI
InChI=1S/C16H21N3.C6H8O7/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Stored Murcko scaffold
n1ccccc1NCc2ccccc2

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
10
CDK 2.12 · 2026-11-01
Hydrogen bond donors
4
CDK 2.12 · 2026-11-01
Rotatable bonds
11
CDK 2.12 · 2026-11-01
Topological polar surface area
151.5 Ų
CDK 2.12 · 2026-11-01
Molecular weight
447.482 g/mol
CDK 2.12 · 2026-11-01
XLogP
1.023
CDK 2.12 · 2026-11-01

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
58.3%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.2%
Applicability domain
In domain
Scaffold similarity
78.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
62.9%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
93.8%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
40.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
65.0%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
90.0%
Applicability domain
In domain
Scaffold similarity
69.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
52.6%
Applicability domain
In domain
Scaffold similarity
70.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.4%
Applicability domain
Outside domain
Scaffold similarity
47.5%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
35.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
In domain
Scaffold similarity
66.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
96.4%
Applicability domain
In domain
Scaffold similarity
74.5%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
76.7%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
85.5%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
62.5%
Applicability domain
In domain
Scaffold similarity
54.3%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
76.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
88.5%
Applicability domain
In domain
Scaffold similarity
67.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.