Molecule card · MolClass #150872

CC1(C)CC(=NNc2ccc(C(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(O)c2O1

CC1(C)CC(=NNc2ccc(C(F)(F)F)cc2)c2cc(C(C)(C)C)c(O)c(O)c2O1: 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: 150872
InChIKey: MULUIACPKHHNDQ-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)C1=CC=C(C=C1)NN=C2C=3C=C(C(O)=C(O)C3OC(C)(C)C2)C(C)(C)C
Standard InChI: InChI=1S/C22H25F3N2O3/c1-20(2,3)15-10-14-16(11-21(4,5)30-19(14)18(29)17(15)28)27-26-13-8-6-12(7-9-13)22(23,24)25/h6-10,26,28-29H,11H2,1-5H3
Stored Murcko scaffold: N(Nc1ccccc1)=C2c3ccccc3OCC2

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.

SEW 02680#80699

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 74.08 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 422.442 g/mol; CDK 2.12 · 2026-10-29
XLogP: 6.814; 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: 85.0%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 76.7%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.2%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 52.7%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 76.3%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 67.9%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 73.5%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

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: 47.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-29

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: 42.6%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

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: 42.3%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 86.3%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-29

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: 48.2%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 51.6%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

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: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.