Structure of molecule 80764

Molecule card · MolClass #80764

SPB 03034

SPB 03034: 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
SPB 03034Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80764
InChIKey
ZUHCQQRCRLVPAB-UHFFFAOYSA-N
Canonical SMILES
NC(=NOC(=O)Nc1cccc(c1)C(F)(F)F)c2ccc(cc2)OC(F)(F)F
Standard InChI
InChI=1S/C16H11F6N3O3/c17-15(18,19)10-2-1-3-11(8-10)24-14(26)28-25-13(23)9-4-6-12(7-5-9)27-16(20,21)22/h1-8H,(H2,23,25)(H,24,26)
Stored Murcko scaffold
N(O[CH]Nc1ccccc1)=Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
85.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
407.268 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.232
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
98.5%
Applicability domain
Outside domain
Scaffold similarity
48.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
55.7%
Applicability domain
Outside domain
Scaffold similarity
43.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
35.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
29.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
64.1%
Applicability domain
Outside domain
Scaffold similarity
28.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
60.4%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
30.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
25.4%

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
31.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SPB 03034