Structure of molecule 155430

Molecule card · MolClass #155430

Cl.CCOC(=O)NNc1nncc2ccccc12

Cl.CCOC(=O)NNc1nncc2ccccc12: 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
155430
InChIKey
OMCOKCNIYWULQH-UHFFFAOYSA-N
Canonical SMILES
Cl.O=C(OCC)NNC1=NN=CC=2C=CC=CC12
Standard InChI
InChI=1S/C11H12N4O2.ClH/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10;/h3-7H,2H2,1H3,(H,13,14)(H,15,16);1H
Stored Murcko scaffold
n1ncc2ccccc2c1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
5
CDK 2.12 · 2026-11-01
Topological polar surface area
76.14 Ų
CDK 2.12 · 2026-11-01
Molecular weight
268.7 g/mol
CDK 2.12 · 2026-11-01
XLogP
2.67
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
93.6%
Applicability domain
In domain
Scaffold similarity
78.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
53.9%
Applicability domain
In domain
Scaffold similarity
95.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.1%
Applicability domain
In domain
Scaffold similarity
53.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
33.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
61.1%
Applicability domain
Outside domain
Scaffold similarity
44.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
78.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
42.9%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
30.9%

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
70.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
97.9%
Applicability domain
Outside domain
Scaffold similarity
39.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
88.2%
Applicability domain
Outside domain
Scaffold similarity
37.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
75.7%
Applicability domain
Outside domain
Scaffold similarity
33.9%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
64.9%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
74.2%
Applicability domain
Outside domain
Scaffold similarity
37.0%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
73.9%
Applicability domain
In domain
Scaffold similarity
51.5%

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
80.6%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
89.9%
Applicability domain
In domain
Scaffold similarity
52.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.