Structure of molecule 80804

Molecule card · MolClass #80804

BTB 00551

BTB 00551: 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 00551Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80804
InChIKey
SWGIQKWAJFYEHZ-UHFFFAOYSA-N
Canonical SMILES
CN(C)c1ccc(cc1)C2Nc4cccc3cccc(N2)c34
Standard InChI
InChI=1S/C19H19N3/c1-22(2)15-11-9-14(10-12-15)19-20-16-7-3-5-13-6-4-8-17(21-19)18(13)16/h3-12,19-21H,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2Nc3cccc4cccc(N2)c43

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
27.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.529
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
64.7%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
74.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.8%
Applicability domain
In domain
Scaffold similarity
56.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
88.9%
Applicability domain
In domain
Scaffold similarity
67.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
89.5%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
68.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
51.5%
Applicability domain
In domain
Scaffold similarity
64.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
58.3%
Applicability domain
In domain
Scaffold similarity
55.6%

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
33.2%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
54.7%
Applicability domain
In domain
Scaffold similarity
68.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 00551