Molecule card · MolClass #154904

Cc1onc(c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F

Cc1onc(c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F: 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: 154904
InChIKey: FEXUCRXJGYCZBV-UHFFFAOYSA-N
Canonical SMILES: O=C(C=1C(=NOC1C)C=2C(Cl)=CC=CC2Cl)N3CCN(C4=NC=CC=C4C(F)(F)F)CC3
Standard InChI: InChI=1S/C21H17Cl2F3N4O2/c1-12-16(18(28-32-12)17-14(22)5-2-6-15(17)23)20(31)30-10-8-29(9-11-30)19-13(21(24,25)26)4-3-7-27-19/h2-7H,8-11H2,1H3
Stored Murcko scaffold: n1occ([CH]N2CCN(c3ncccc3)CC2)c1-c4ccccc4

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.

Cc1onc(c2c(F)cccc2Cl)c1C(=O)N1CCN(CC1)c1ncccc1C(F)(F)F#154903

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 5; CDK 2.12 · 2026-10-31
Topological polar surface area: 62.47 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 485.287 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.879; 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: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.7%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 80.2%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 83.5%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.9%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.3%

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: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-31

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: 41.2%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 70.4%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

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: 26.1%

Recorded 2026-10-31

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: 37.8%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.