Structure of molecule 81139

Molecule card · MolClass #81139

RDR 01679

RDR 01679: 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
RDR 01679Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81139
InChIKey
HZKVCJQBADLSGY-UHFFFAOYSA-N
Canonical SMILES
Cl.CCOC(=O)c1ccc(cc1)NC(=N)SCc2ccc(cc2)Cl
Standard InChI
InChI=1S/C17H17ClN2O2S.ClH/c1-2-22-16(21)13-5-9-15(10-6-13)20-17(19)23-11-12-3-7-14(18)8-4-12;/h3-10H,2,11H2,1H3,(H2,19,20);1H
Stored Murcko scaffold
S([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
4
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
87.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.398
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
65.2%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
55.5%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
53.9%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
63.3%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
65.0%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
62.5%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
90.7%
Applicability domain
Outside domain
Scaffold similarity
32.1%

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
28.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.9%
Applicability domain
Outside domain
Scaffold similarity
36.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RDR 01679