Molecule card · MolClass #152459

CC1(C)CC(=O)C2C(N(C(=O)C(F)(F)F)c3ccccc3NC=2C1)c1ccc(Cl)cc1

CC1(C)CC(=O)C2C(N(C(=O)C(F)(F)F)c3ccccc3NC=2C1)c1ccc(Cl)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: 152459
InChIKey: LBSGRTAVMWOUBO-UHFFFAOYSA-N
Canonical SMILES: O=C1C2=C(NC=3C=CC=CC3N(C(=O)C(F)(F)F)C2C4=CC=C(Cl)C=C4)CC(C)(C)C1
Standard InChI: InChI=1S/C23H20ClF3N2O2/c1-22(2)11-16-19(18(30)12-22)20(13-7-9-14(24)10-8-13)29(21(31)23(25,26)27)17-6-4-3-5-15(17)28-16/h3-10,20,28H,11-12H2,1-2H3
Stored Murcko scaffold: [N]1c2ccccc2NC3=C([CH]CCC3)C1c4ccccc4

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.

3805-1387#24916
[O-][N+](=O)c1ccc(cc1)C1N(C(=O)C(F)(F)F)c2ccccc2NC2CC(C)(C)CC(=O)C1=2#152442

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 3; CDK 2.12 · 2026-10-30
Topological polar surface area: 49.41 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 448.866 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.227; 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: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 72.9%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: In domain
Scaffold similarity: 77.0%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 51.2%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 73.4%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: In domain
Scaffold similarity: 51.4%

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: 40.0%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

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: 35.6%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 65.2%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

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: 29.5%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.