Structure of molecule 81224

Molecule card · MolClass #81224

S 02359

S 02359: 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
S 02359Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81224
InChIKey
HBSFQQKLTZDQKW-UHFFFAOYSA-N
Canonical SMILES
Nc1ccccc1SC(CC(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C21H18N2O3S/c22-18-11-4-5-12-20(18)27-21(14-19(24)15-7-2-1-3-8-15)16-9-6-10-17(13-16)23(25)26/h1-13,21H,14,22H2
Stored Murcko scaffold
S(c1ccccc1)C(c2ccccc2)C[CH]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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
111.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.673
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
99.7%
Applicability domain
In domain
Scaffold similarity
57.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
66.0%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
51.1%
Applicability domain
Outside domain
Scaffold similarity
41.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.3%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
53.6%
Applicability domain
Outside domain
Scaffold similarity
31.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
67.0%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
58.3%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
96.4%
Applicability domain
Outside domain
Scaffold similarity
33.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
34.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
60.7%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 02359