Structure of molecule 150812

Molecule card · MolClass #150812

O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1

O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1: 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
150812
InChIKey
NFNAVQGBWXSRFH-UHFFFAOYSA-N
Canonical SMILES
O=C(C=CC1=CC=C(Cl)C=C1)NC=2C=CC=C(Cl)C2
Standard InChI
InChI=1S/C15H11Cl2NO/c16-12-7-4-11(5-8-12)6-9-15(19)18-14-3-1-2-13(17)10-14/h1-10H,(H,18,19)
Stored Murcko scaffold
c1ccc(cc1)C=C[CH]Nc2ccccc2

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
2
CDK 2.12 · 2026-10-29
Hydrogen bond donors
1
CDK 2.12 · 2026-10-29
Rotatable bonds
4
CDK 2.12 · 2026-10-29
Topological polar surface area
29.1 Ų
CDK 2.12 · 2026-10-29
Molecular weight
292.16 g/mol
CDK 2.12 · 2026-10-29
XLogP
4.509
CDK 2.12 · 2026-10-29

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
95.6%
Applicability domain
In domain
Scaffold similarity
67.4%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
51.6%
Applicability domain
In domain
Scaffold similarity
67.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
78.5%
Applicability domain
In domain
Scaffold similarity
84.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
70.6%
Applicability domain
In domain
Scaffold similarity
80.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
63.3%
Applicability domain
In domain
Scaffold similarity
62.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
96.5%
Applicability domain
In domain
Scaffold similarity
64.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
85.4%
Applicability domain
Outside domain
Scaffold similarity
49.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
95.9%
Applicability domain
In domain
Scaffold similarity
63.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
68.6%
Applicability domain
In domain
Scaffold similarity
67.2%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
56.8%
Applicability domain
In domain
Scaffold similarity
54.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
52.5%
Applicability domain
In domain
Scaffold similarity
71.3%

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
65.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.8%
Applicability domain
Outside domain
Scaffold similarity
39.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
65.0%
Applicability domain
In domain
Scaffold similarity
54.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
85.1%
Applicability domain
In domain
Scaffold similarity
55.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.5%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
78.1%
Applicability domain
Outside domain
Scaffold similarity
47.2%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
33.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.