Molecule card · MolClass #80995
HTS 05294
HTS 05294: 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 05294Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80995
- InChIKey
- YWAGSEBYLLIFLM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC1CCN(CC1)Cc2ccccc2)Nc4ccc(cc4(C(=O)c3ccccc3Cl))Cl
- Standard InChI
- InChI=1S/C27H27Cl2N3O2/c28-20-10-11-25(23(16-20)27(34)22-8-4-5-9-24(22)29)31-26(33)17-30-21-12-14-32(15-13-21)18-19-6-2-1-3-7-19/h1-11,16,21,30H,12-15,17-18H2,(H,31,33)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2N[CH]CNC3CCN(Cc4ccccc4)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.895
- 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
- 67.8%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 56.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 57.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 05294