Molecule card · MolClass #65460
BTB 06086
BTB 06086: 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 06086Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 65460
- InChIKey
- NHTJKFOTJLQSAO-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3cc(cc(c3(Oc1cccc(c1)N2CCOCC2))[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C17H14F3N3O6/c18-17(19,20)11-8-14(22(24)25)16(15(9-11)23(26)27)29-13-3-1-2-12(10-13)21-4-6-28-7-5-21/h1-3,8-10H,4-7H2
- Stored Murcko scaffold
- O(c1ccccc1)c2cccc(c2)N3CCOCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.141
- 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
- 64.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 82.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
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
- 34.3%
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
- 27.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 06086