Molecule card · MolClass #150779

Cc1c(C)c(C)c(C(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3O)cc2)c(C)c1C

Cc1c(C)c(C)c(C(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3O)cc2)c(C)c1C: 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: 150779
InChIKey: ZWJZYGYAGPZXBU-UHFFFAOYSA-N
Canonical SMILES: O=C(C1=CC=C(N=CC=2C=C(Cl)C=C(Cl)C2O)C=C1)C=3C(=C(C(=C(C3C)C)C)C)C
Standard InChI: InChI=1S/C25H23Cl2NO2/c1-13-14(2)16(4)23(17(5)15(13)3)25(30)18-6-8-21(9-7-18)28-12-19-10-20(26)11-22(27)24(19)29/h6-12,29H,1-5H3
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)[CH]c3ccccc3

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.

CD 01803#80369

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-28
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-28
Rotatable bonds: 4; CDK 2.12 · 2026-10-28
Topological polar surface area: 49.66 Å²; CDK 2.12 · 2026-10-28
Molecular weight: 440.362 g/mol; CDK 2.12 · 2026-10-28
XLogP: 7.953; CDK 2.12 · 2026-10-28

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: 86.9%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-28

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 99.3%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-10-28

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 66.5%
Applicability domain: In domain
Scaffold similarity: 64.0%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 61.8%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 53.5%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-28

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 61.7%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-28

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

Ensemble · model #12 · build #23

actin-

Model confidence: 71.2%
Applicability domain: In domain
Scaffold similarity: 69.4%

Recorded 2026-10-28

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-28

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 68.8%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-28

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-28

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: 36.8%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 59.2%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 60.3%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-28

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 67.3%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-10-28

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: 31.9%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.