Molecule card · MolClass #668

LOPAC 01040

LOPAC 01040: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

3 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3-Methyl-6-(3-[trifluoromethyl]phenyl)-1,2,4-triazolo[4,3-b]pyridazineCompound induced Neuronal Stem Cell Differentiation · compound_name
3-Methyl-6-(3-[trifluoromethyl]phenyl)-1,2,4-triazolo[4,3-b]pyridazineCompound accumulation in C. elegans · compound_name
6603922P.falciparum Sensitivity · compound_name
MolClass ID: 668
InChIKey: RIRWYIGLVMPJBZ-UHFFFAOYSA-N
Canonical SMILES: Cc1nnc2cc(cnn12)c3ccc(cc3)C(F)(F)F
Standard InChI: InChI=1S/C13H9F3N4/c1-8-18-19-12-6-10(7-17-20(8)12)9-2-4-11(5-3-9)13(14,15)16/h2-7H,1H3
Stored Murcko scaffold: n1nc2cc(cnn2c1)-c3ccccc3

Registry normalization: MIGRATED_RAW. 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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.233 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.046; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.2%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 95.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 93.6%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

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: 22.4%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 695
Compound accumulation in C. elegans
Dataset #4 · 4.35629011878828
P.falciparum Sensitivity
Dataset #8 · 6603922