Molecule card · MolClass #150758

C#Cc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1

C#Cc1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150758
InChIKey: OABJBZPYRGPIPZ-UHFFFAOYSA-N
Canonical SMILES: ClC=1C=C(Br)C(O)=C(C=NC=2C=CC=C(C#C)C2)C1
Standard InChI: InChI=1S/C15H9BrClNO/c1-2-10-4-3-5-13(6-10)18-9-11-7-12(17)8-14(16)15(11)19/h1,3-9,19H
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2

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.

29743-15-5#3633
NOCAS_M182#4302
26227-73-6#6483
29743-15-5#7815
24140-30-5#8089
26227-73-6#8470
1913210#11264
1913227#11267
1913208#11268
1913228#11270
1913209#11291
1913206#11299
1913353#11357
1913214#11360
1913147#12442
1913760#12502
1913765#12506
1914814#12628
1917288#12972
1918933#13275

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 2; CDK 2.12 · 2026-09-25
Topological polar surface area: 32.59 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 334.595 g/mol; CDK 2.12 · 2026-09-25
XLogP: 4.888; CDK 2.12 · 2026-09-25

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: 89.9%
Applicability domain: In domain
Scaffold similarity: 68.2%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.6%
Applicability domain: In domain
Scaffold similarity: 80.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.7%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 76.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 67.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.8%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 73.7%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 59.0%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 80.3%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-09-25

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: 27.9%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.