Molecule card · MolClass #80547
KM 09016
KM 09016: 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 09016Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80547
- InChIKey
- MMTHNXYDVLSBGG-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1nccnc1N2CCN(CC2)C(=O)Nc3cc(cc(c3)Cl)Cl
- Standard InChI
- InChI=1S/C16H14Cl2N6O/c17-11-7-12(18)9-13(8-11)22-16(25)24-5-3-23(4-6-24)15-14(10-19)20-1-2-21-15/h1-2,7-9H,3-6H2,(H,22,25)
- Stored Murcko scaffold
- n1ccnc(c1)N2CCN([CH]Nc3ccccc3)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.269
- 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
inactive
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 71.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 54.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · KM 09016