Structure of molecule 80306

Molecule card · MolClass #80306

BTB 00803

BTB 00803: 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 00803Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80306
InChIKey
ZVBZDNCMTOBXBP-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1Cl)N3C(=O)CSC3(c2ccc(c(c2)Cl)Cl)
Standard InChI
InChI=1S/C16H12Cl3NOS/c1-9-2-4-11(7-13(9)18)20-15(21)8-22-16(20)10-3-5-12(17)14(19)6-10/h2-7,16H,8H2,1H3
Stored Murcko scaffold
S1C[CH]N(c2ccccc2)C1c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
45.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.698 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.198
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

inactive

Model confidence
50.2%
Applicability domain
In domain
Scaffold similarity
66.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
72.4%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
40.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
74.9%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
88.0%
Applicability domain
Outside domain
Scaffold similarity
35.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
56.0%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
89.2%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.0%
Applicability domain
Outside domain
Scaffold similarity
40.7%

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
30.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
66.3%
Applicability domain
Outside domain
Scaffold similarity
45.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · BTB 00803