Molecule card · MolClass #153757

Cl.NC(=O)c1ccc(OCC(O)CN2CCC(=CC2)c2ccc(F)cc2)cc1

Cl.NC(=O)c1ccc(OCC(O)CN2CCC(=CC2)c2ccc(F)cc2)cc1: 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: 153757
InChIKey: MQOXWHKUQOFFJW-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(N)C1=CC=C(OCC(O)CN2CC=C(C=3C=CC(F)=CC3)CC2)C=C1
Standard InChI: InChI=1S/C21H23FN2O3.ClH/c22-18-5-1-15(2-6-18)16-9-11-24(12-10-16)13-19(25)14-27-20-7-3-17(4-8-20)21(23)26;/h1-9,19,25H,10-14H2,(H2,23,26);1H
Stored Murcko scaffold: O(c1ccccc1)CCCN2CC=C(c3ccccc3)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.

LOPAC 00354#964

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 75.79 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 406.879 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.791; CDK 2.12 · 2026-10-31

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: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.2%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 61.0%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.9%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 56.1%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 67.9%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.5%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-31

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: 34.5%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.