Structure of molecule 152221

Molecule card · MolClass #152221

Brc1cccc(C=NNc2ccccn2)c1

Brc1cccc(C=NNc2ccccn2)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
152221
InChIKey
FCVZTOJSYXVMTK-UHFFFAOYSA-N
Canonical SMILES
BrC1=CC=CC(C=NNC2=NC=CC=C2)=C1
Standard InChI
InChI=1S/C12H10BrN3/c13-11-5-3-4-10(8-11)9-15-16-12-6-1-2-7-14-12/h1-9H,(H,14,16)
Stored Murcko scaffold
N(=Cc1ccccc1)Nc2ncccc2

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
3
CDK 2.12 · 2026-10-30
Hydrogen bond donors
1
CDK 2.12 · 2026-10-30
Rotatable bonds
3
CDK 2.12 · 2026-10-30
Topological polar surface area
37.28 Ų
CDK 2.12 · 2026-10-30
Molecular weight
276.132 g/mol
CDK 2.12 · 2026-10-30
XLogP
4.615
CDK 2.12 · 2026-10-30

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

active

Model confidence
75.6%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence
65.7%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
78.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
69.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
73.8%
Applicability domain
Outside domain
Scaffold similarity
28.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.5%
Applicability domain
Outside domain
Scaffold similarity
44.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
27.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
67.5%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
37.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
31.6%

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
Outside domain
Scaffold similarity
37.9%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
31.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
96.0%
Applicability domain
Outside domain
Scaffold similarity
27.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
30.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
97.1%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
94.3%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.9%
Applicability domain
Outside domain
Scaffold similarity
29.3%

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
22.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
29.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.