Molecule card · MolClass #80432
HAN 00388
HAN 00388: 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
- HAN 00388Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80432
- InChIKey
- LMGHHFWRCFCYMC-UHFFFAOYSA-N
- Canonical SMILES
- Cl.OC(CN1CCN(CC1)c2nc(ns2)c3ccccc3)CSc4ccccc4
- Standard InChI
- InChI=1S/C21H24N4OS2.ClH/c26-18(16-27-19-9-5-2-6-10-19)15-24-11-13-25(14-12-24)21-22-20(23-28-21)17-7-3-1-4-8-17;/h1-10,18,26H,11-16H2;1H
- Stored Murcko scaffold
- n1sc(nc1-c2ccccc2)N3CCN(CC3)CCCSc4ccccc4
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
- 5
- 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
- 106.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.035 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.7
- 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
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 54.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
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
- 24.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.5%
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
- 21.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HAN 00388