Molecule card · MolClass #80436
HTS 01155
HTS 01155: 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
- HTS 01155Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80436
- InChIKey
- CRHOSTMLBFPCJJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)C(F)(F)F)N2CCN(CC2)c4ccnc3cc(ccc34)Cl
- Standard InChI
- InChI=1S/C21H18ClF3N4O/c22-15-3-6-17-18(13-15)26-8-7-19(17)28-9-11-29(12-10-28)20(30)27-16-4-1-14(2-5-16)21(23,24)25/h1-8,13H,9-12H2,(H,27,30)
- Stored Murcko scaffold
- n1ccc(c2ccccc12)N3CCN([CH]Nc4ccccc4)CC3
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.
- HTS 01156#80975
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.639
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 91.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 94.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
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
- 30.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 56.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 01155