Molecule card · MolClass #80808
BTB 02045
BTB 02045: 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 02045Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80808
- InChIKey
- FHWCGSWKNJPQOW-UHFFFAOYSA-N
- Canonical SMILES
- Br.c1ccc3c(c1)C=CC2=NC(CN23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C17H13ClN2.BrH/c18-14-8-5-12(6-9-14)15-11-20-16-4-2-1-3-13(16)7-10-17(20)19-15;/h1-10,15H,11H2;1H
- Stored Murcko scaffold
- N1=C2C=Cc3ccccc3N2CC1c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.664 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.233
- 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
- 73.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 64.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
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
- 28.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 02045