Structure of molecule 80334

Molecule card · MolClass #80334

BTB 07002

BTB 07002: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
BTB 07002Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80334
InChIKey
QHDKUMWGJGJYHM-UHFFFAOYSA-N
Canonical SMILES
Fc3ccc(Nc1nc(cs1)c2ccc(F)c(F)c2)c(F)c3
Standard InChI
InChI=1S/C15H8F4N2S/c16-9-2-4-13(12(19)6-9)20-15-21-14(7-22-15)8-1-3-10(17)11(18)5-8/h1-7H,(H,20,21)
Stored Murcko scaffold
n1c(scc1-c2ccccc2)Nc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
53.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.298 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.714
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

active

Model confidence
53.2%
Applicability domain
In domain
Scaffold similarity
83.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
74.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.9%
Applicability domain
Outside domain
Scaffold similarity
28.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
In domain
Scaffold similarity
74.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
94.0%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
36.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.0%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

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
22.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
Outside domain
Scaffold similarity
29.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 07002