Molecule card · MolClass #150755

Cc1ccc(NC(=O)c2ccccc2N=Cc2cc(Cl)cc(Cl)c2O)c(N=Cc2cc(Cl)cc(Cl)c2O)c1

Cc1ccc(NC(=O)c2ccccc2N=Cc2cc(Cl)cc(Cl)c2O)c(N=Cc2cc(Cl)cc(Cl)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: 150755
InChIKey: MJZDVFPUVGOBSW-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC=C(C=C1N=CC=2C=C(Cl)C=C(Cl)C2O)C)C=3C=CC=CC3N=CC=4C=C(Cl)C=C(Cl)C4O
Standard InChI: InChI=1S/C28H19Cl4N3O3/c1-15-6-7-24(25(8-15)34-14-17-10-19(30)12-22(32)27(17)37)35-28(38)20-4-2-3-5-23(20)33-13-16-9-18(29)11-21(31)26(16)36/h2-14,36-37H,1H3,(H,35,38)
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2[CH]Nc3ccccc3N=Cc4ccccc4

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.

BTB 01594#80313

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 3; CDK 2.12 · 2026-09-25
Rotatable bonds: 7; CDK 2.12 · 2026-09-25
Topological polar surface area: 94.28 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 587.282 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.814; 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: 69.4%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 82.7%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 67.3%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 56.4%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 50.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.2%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 94.8%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

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: 59.9%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.