Molecule card · MolClass #80929
DP 01321
DP 01321: 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
- DP 01321Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80929
- InChIKey
- GAKHZHDADCDJAB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)NC(c2ccc(c(c2)Cl)Cl)n4c5ccccc5(nc34)
- Standard InChI
- InChI=1S/C20H13Cl2N3/c21-14-10-9-12(11-15(14)22)19-23-16-6-2-1-5-13(16)20-24-17-7-3-4-8-18(17)25(19)20/h1-11,19,23H
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4NC3c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.73
- 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
- 52.3%
- Applicability domain
- In domain
- Scaffold similarity
- 76.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
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
- 34.8%
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
- 29.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DP 01321