Molecule card · MolClass #51919
14721523
14721523: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14721523Mitochondrial Fusion · compound_nameRH 00852Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 51919
- InChIKey
- XMAHHPKHWABKQE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc2c(cc(c1cccnc12)Cl)Cl)c3cccs3
- Standard InChI
- InChI=1S/C14H7Cl2NO2S/c15-9-7-10(16)13(12-8(9)3-1-5-17-12)19-14(18)11-4-2-6-20-11/h1-7H
- Stored Murcko scaffold
- n1cccc2cccc(O[CH]c3sccc3)c12
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.
- 6602601#9962
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.933
- 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
- 63.3%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 64.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
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
- 37.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 89.3%
- 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
- 98.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
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
- 28.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 50.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 14721523
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 00852