Molecule card · MolClass #80350

BTB 11704

BTB 11704: 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 11704Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80350
InChIKey: FEHDDMUMJIFOOE-UHFFFAOYSA-N
Canonical SMILES: Nc2ccc1N=c4c(Oc1c2S(=O)(=O)O)c(c3=Nc5ccc(N)c(c5(Oc3c4Cl))S(=O)(=O)O)Cl
Standard InChI: InChI=1S/C18H10Cl2N4O8S2/c19-9-11-15(31-13-7(23-11)3-1-5(21)17(13)33(25,26)27)10(20)12-16(9)32-14-8(24-12)4-2-6(22)18(14)34(28,29)30/h1-4H,21-22H2,(H,25,26,27)(H,28,29,30)
Stored Murcko scaffold: N=1c2ccccc2Oc3cc4=Nc5ccccc5Oc4cc13

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.748; 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: 64.7%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.3%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 76.9%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 21.1%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 92.8%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-10-28

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 19.6%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 64.3%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 11704