Molecule card · MolClass #153086

Cl.Fc1ccc(COc2ccc3ccccc3c2CNCc2ccccn2)cc1

Cl.Fc1ccc(COc2ccc3ccccc3c2CNCc2ccccn2)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: 153086
InChIKey: JVSYRPXDUOHYPI-UHFFFAOYSA-N
Canonical SMILES: Cl.FC1=CC=C(C=C1)COC=2C=CC=3C=CC=CC3C2CNCC4=NC=CC=C4
Standard InChI: InChI=1S/C24H21FN2O.ClH/c25-20-11-8-18(9-12-20)17-28-24-13-10-19-5-1-2-7-22(19)23(24)16-26-15-21-6-3-4-14-27-21;/h1-14,26H,15-17H2;1H
Stored Murcko scaffold: n1ccccc1CNCc2c(OCc3ccccc3)ccc4ccccc42

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-10-30
Topological polar surface area: 34.15 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 408.897 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.645; 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: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 52.2%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 69.5%
Applicability domain: In domain
Scaffold similarity: 63.3%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 62.5%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 79.6%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 75.9%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 96.1%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 88.2%
Applicability domain: In domain
Scaffold similarity: 54.3%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.6%

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: 43.1%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 89.7%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 96.2%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 73.1%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

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: 69.7%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

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: 32.8%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 72.6%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.