Structure of molecule 81299

Molecule card · MolClass #81299

S 14115

S 14115: 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 14115Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81299
InChIKey
TYHVKSXMTXARPU-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)C2Oc3ccc(cc3(C=C2[N+](=O)[O-]))Cl
Standard InChI
InChI=1S/C16H12ClNO4/c1-21-13-4-2-3-10(8-13)16-14(18(19)20)9-11-7-12(17)5-6-15(11)22-16/h2-9,16H,1H3
Stored Murcko scaffold
O1c2ccccc2C=CC1c3ccccc3

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
0
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
61.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.724 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.226
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
79.4%
Applicability domain
In domain
Scaffold similarity
64.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
65.3%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
63.6%
Applicability domain
In domain
Scaffold similarity
53.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
78.2%
Applicability domain
In domain
Scaffold similarity
60.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
75.5%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
60.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
66.5%
Applicability domain
Outside domain
Scaffold similarity
30.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
87.5%
Applicability domain
In domain
Scaffold similarity
58.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
63.2%

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
40.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
76.1%
Applicability domain
In domain
Scaffold similarity
56.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · S 14115