Structure of molecule 80876

Molecule card · MolClass #80876

BTB 13756

BTB 13756: 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
BTB 13756Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80876
InChIKey
NLSLKWSAYYBQSO-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(CCNC(=O)c1ccc(cc1)[N+](=O)[O-])cc2
Standard InChI
InChI=1S/C16H16N2O4/c1-22-15-8-2-12(3-9-15)10-11-17-16(19)13-4-6-14(7-5-13)18(20)21/h2-9H,10-11H2,1H3,(H,17,19)
Stored Murcko scaffold
c1ccc(cc1)[CH]NCCc2ccccc2

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
81.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.102
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
78.6%
Applicability domain
In domain
Scaffold similarity
91.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
89.2%
Applicability domain
In domain
Scaffold similarity
86.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.2%
Applicability domain
In domain
Scaffold similarity
67.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
50.0%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
81.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
69.2%
Applicability domain
In domain
Scaffold similarity
85.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.6%
Applicability domain
In domain
Scaffold similarity
62.3%

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
46.5%

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
In domain
Scaffold similarity
74.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 13756