Structure of molecule 80749

Molecule card · MolClass #80749

SPB 00265

SPB 00265: 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 00265Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80749
InChIKey
CWTMNOARYJJULT-UHFFFAOYSA-N
Canonical SMILES
CC(=O)CSc3nnc(c1ccc(cc1)C(C)(C)C)n3(c2ccc(cc2)Cl)
Standard InChI
InChI=1S/C21H22ClN3OS/c1-14(26)13-27-20-24-23-19(25(20)18-11-9-17(22)10-12-18)15-5-7-16(8-6-15)21(2,3)4/h5-12H,13H2,1-4H3
Stored Murcko scaffold
n1nc(-c2ccccc2)n(c1)-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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
73.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.939 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.445
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
61.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.0%
Applicability domain
In domain
Scaffold similarity
72.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.1%
Applicability domain
Outside domain
Scaffold similarity
41.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
80.6%
Applicability domain
Outside domain
Scaffold similarity
46.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
75.0%
Applicability domain
Outside domain
Scaffold similarity
28.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
74.0%
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
87.4%
Applicability domain
Outside domain
Scaffold similarity
35.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.8%
Applicability domain
Outside domain
Scaffold similarity
34.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
20.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
77.8%
Applicability domain
Outside domain
Scaffold similarity
35.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SPB 00265