Molecule card · MolClass #80486
JFD 02062
JFD 02062: 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
- JFD 02062Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80486
- InChIKey
- ITMYHNMTEHQSEW-UHFFFAOYSA-N
- Canonical SMILES
- Cl.Cl.Cl.Cl.Cl.NCCCNc2ccc1c3c(nn1(CCNCCO))c4c(O)ccc(O)c4(C(=O)c23)
- Standard InChI
- InChI=1S/C21H25N5O4.5ClH/c22-6-1-7-24-12-2-3-13-17-16(12)21(30)19-15(29)5-4-14(28)18(19)20(17)25-26(13)10-8-23-9-11-27;;;;;/h2-5,23-24,27-29H,1,6-11,22H2;5*1H
- Stored Murcko scaffold
- n1[nH]c2cccc3cc4ccccc4c1c32
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.
- LOPAC 00862#422
- 8515#9693
- 103472531#25258
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 593.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.507
- 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
- 84.8%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.6%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 68.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 86.2%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 61.8%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 65.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 87.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 86.2%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 02062