Structure of molecule 80344

Molecule card · MolClass #80344

BTB 08545

BTB 08545: 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 08545Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80344
InChIKey
RBDCHOFOPOUIJX-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c2ccccc2(C(=O)c1ccc(cc1)C(C)(C)C)
Standard InChI
InChI=1S/C19H20O2/c1-13(20)16-7-5-6-8-17(16)18(21)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3
Stored Murcko scaffold
c1ccc(cc1)[CH]c2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
34.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.362 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.27
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
97.2%
Applicability domain
In domain
Scaffold similarity
86.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
82.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
55.7%
Applicability domain
In domain
Scaffold similarity
79.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
80.6%
Applicability domain
Outside domain
Scaffold similarity
41.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
58.9%
Applicability domain
In domain
Scaffold similarity
68.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
62.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
93.0%
Applicability domain
In domain
Scaffold similarity
68.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
90.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
61.1%
Applicability domain
In domain
Scaffold similarity
89.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
93.3%
Applicability domain
In domain
Scaffold similarity
73.6%

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
41.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
76.9%
Applicability domain
In domain
Scaffold similarity
77.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 08545