Molecule card · MolClass #150751

Clc1cc(Cl)cc(C=NCc2ccccc2)c1

Clc1cc(Cl)cc(C=NCc2ccccc2)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: 150751
InChIKey: AHRKLFIFNSLAFK-UHFFFAOYSA-N
Canonical SMILES: ClC=1C=C(Cl)C=C(C=NCC=2C=CC=CC2)C1
Standard InChI: InChI=1S/C14H11Cl2N/c15-13-6-12(7-14(16)8-13)10-17-9-11-4-2-1-3-5-11/h1-8,10H,9H2
Stored Murcko scaffold: N(=Cc1ccccc1)Cc2ccccc2

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: 1; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 0; CDK 2.12 · 2026-09-25
Rotatable bonds: 3; CDK 2.12 · 2026-09-25
Topological polar surface area: 12.36 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 264.15 g/mol; CDK 2.12 · 2026-09-25
XLogP: 4.534; 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

active

Model confidence: 76.1%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.4%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 57.6%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 56.4%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 78.4%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

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: 29.3%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.