Molecule card · MolClass #80439
HTS 01707
HTS 01707: 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 01707Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80439
- InChIKey
- ZNJIBFPWVMAJLM-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc3c(CCCN3(CC(=O)N(C1CCCCC1)c2ccccc2))c4
- Standard InChI
- InChI=1S/C24H30N2O/c1-19-14-15-23-20(17-19)9-8-16-25(23)18-24(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2,4-5,10-11,14-15,17,22H,3,6-9,12-13,16,18H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N([CH]CN2c3ccccc3CCC2)C4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.7
- 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
- 74.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 57.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 64.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
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
- 62.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 01707