Structure of molecule 80855

Molecule card · MolClass #80855

BTB 08378

BTB 08378: 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 08378Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80855
InChIKey
UUJDNTKXIYWVSB-UHFFFAOYSA-N
Canonical SMILES
O=C(COc1ccc(cc1)SC(F)(F)F)NNC(Nc2ccc(F)cc2)=S
Standard InChI
InChI=1S/C16H13F4N3O2S2/c17-10-1-3-11(4-2-10)21-15(26)23-22-14(24)9-25-12-5-7-13(8-6-12)27-16(18,19)20/h1-8H,9H2,(H,22,24)(H2,21,23,26)
Stored Murcko scaffold
O(c1ccccc1)C[CH]NN[CH]Nc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
119.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.42 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.979
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
79.1%
Applicability domain
In domain
Scaffold similarity
63.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
95.7%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
57.6%
Applicability domain
Outside domain
Scaffold similarity
35.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
77.9%
Applicability domain
Outside domain
Scaffold similarity
42.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
33.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
43.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
52.3%
Applicability domain
Outside domain
Scaffold similarity
26.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
65.0%
Applicability domain
Outside domain
Scaffold similarity
35.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
85.7%
Applicability domain
Outside domain
Scaffold similarity
34.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
96.7%
Applicability domain
Outside domain
Scaffold similarity
32.6%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
63.4%
Applicability domain
Outside domain
Scaffold similarity
29.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
95.7%
Applicability domain
Outside domain
Scaffold similarity
34.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 08378