Molecule card · MolClass #80352
BTB 12761
BTB 12761: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BTB 12761Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80352
- InChIKey
- WKZWLACQLLJCSQ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc(ON=C1CCCCC1)c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H13N3O5/c16-14(17)10-6-7-12(11(8-10)15(18)19)20-13-9-4-2-1-3-5-9/h6-8H,1-5H2
- Stored Murcko scaffold
- N(Oc1ccccc1)=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 107.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.108
- 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
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 83.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
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
- 21.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 12761