Molecule card · MolClass #81041
KM 01661
KM 01661: 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
- KM 01661Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81041
- InChIKey
- DKIBSEGHXGZAFC-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NOC(=O)c1ccccc1Cl)c3cccc(COc2ccc(cc2)Cl)c3
- Standard InChI
- InChI=1S/C21H16Cl2N2O3/c22-16-8-10-17(11-9-16)27-13-14-4-3-5-15(12-14)20(24)25-28-21(26)18-6-1-2-7-19(18)23/h1-12H,13H2,(H2,24,25)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=Cc2cccc(c2)COc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.52
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 72.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 01661