Molecule card · MolClass #153017

Cl.COc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccccc1F

Cl.COc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccccc1F: 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: 153017
InChIKey: ZUXFQAWMBSHTRC-UHFFFAOYSA-N
Canonical SMILES: Cl.FC=1C=CC=CC1COC2=C(Cl)C=C(C=C2OC)CNCC3=NC=CC=C3
Standard InChI: InChI=1S/C21H20ClFN2O2.ClH/c1-26-20-11-15(12-24-13-17-7-4-5-9-25-17)10-18(22)21(20)27-14-16-6-2-3-8-19(16)23;/h2-11,24H,12-14H2,1H3;1H
Stored Murcko scaffold: n1ccccc1CNCc2ccc(OCc3ccccc3)cc2

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.

24794935#49527
Cl.CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccccc1#152989
Cl.COc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl#153021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 8; CDK 2.12 · 2026-10-30
Topological polar surface area: 43.38 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 423.309 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.648; 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

non-active

Model confidence: 91.5%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.6%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 75.9%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 91.1%
Applicability domain: In domain
Scaffold similarity: 62.8%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 90.6%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 61.1%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 94.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-30

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: 34.1%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.