Structure of molecule 80967

Molecule card · MolClass #80967

HAN 00117

HAN 00117: 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
HAN 00117Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80967
InChIKey
DWZHXLZNELDFEI-UHFFFAOYSA-N
Canonical SMILES
O=C1CC(C(=O)N1c2cc(F)c(cc2(F))Br)Sc3ccc(cc3)Cl
Standard InChI
InChI=1S/C16H9BrClF2NO2S/c17-10-5-12(20)13(6-11(10)19)21-15(22)7-14(16(21)23)24-9-3-1-8(18)2-4-9/h1-6,14H,7H2
Stored Murcko scaffold
S(c1ccccc1)C2[CH]N([CH]C2)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.

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
62.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.668 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.481
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
76.9%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
73.1%
Applicability domain
In domain
Scaffold similarity
58.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.9%
Applicability domain
In domain
Scaffold similarity
50.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
85.0%
Applicability domain
Outside domain
Scaffold similarity
37.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
80.0%
Applicability domain
Outside domain
Scaffold similarity
38.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
68.6%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
97.7%
Applicability domain
Outside domain
Scaffold similarity
39.3%

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
31.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
69.1%
Applicability domain
Outside domain
Scaffold similarity
42.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · HAN 00117