Molecule card · MolClass #151581

Fc1ccc(NC(=O)c2cnc(N3CCN(CC3)c3ncccn3)c3ccccc23)cc1

Fc1ccc(NC(=O)c2cnc(N3CCN(CC3)c3ncccn3)c3ccccc23)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: 151581
InChIKey: WGNKKRDNKAPAGH-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC=C(F)C=C1)C2=CN=C(C=3C=CC=CC23)N4CCN(C5=NC=CC=N5)CC4
Standard InChI: InChI=1S/C24H21FN6O/c25-17-6-8-18(9-7-17)29-23(32)21-16-28-22(20-5-2-1-4-19(20)21)30-12-14-31(15-13-30)24-26-10-3-11-27-24/h1-11,16H,12-15H2,(H,29,32)
Stored Murcko scaffold: n1cccnc1N2CCN(c3ncc([CH]Nc4ccccc4)c5ccccc35)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.

C066-0319#24782

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 5; CDK 2.12 · 2026-10-29
Topological polar surface area: 74.25 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 428.462 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.591; CDK 2.12 · 2026-10-29

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: 95.5%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 72.9%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 73.8%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 91.7%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.9%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 89.6%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 96.2%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-10-29

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.