Molecule card · MolClass #151091

Cc1nn(c2ccccc2)c2nc(cc(O)c12)C(F)(F)F

Cc1nn(c2ccccc2)c2nc(cc(O)c12)C(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: 151091
InChIKey: KRDWMYRUEPTVDW-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)C1=NC2=C(C(O)=C1)C(=NN2C=3C=CC=CC3)C
Standard InChI: InChI=1S/C14H10F3N3O/c1-8-12-10(21)7-11(14(15,16)17)18-13(12)20(19-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,18,21)
Stored Murcko scaffold: n1cccc2cnn(-c3ccccc3)c12

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.

1350736#15771
26664580#28598
17406836#29188
17517153#29445
49649531#33930
17406645#41552
7977810#48326

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 2; CDK 2.12 · 2026-10-29
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 293.244 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.784; 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

active

Model confidence: 82.9%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 74.5%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.6%
Applicability domain: In domain
Scaffold similarity: 79.0%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.7%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 78.3%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 21.9%

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: 77.3%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 80.5%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

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: 30.6%

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: 68.4%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 20.9%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.