Molecule card · MolClass #14946
1573519
1573519: 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
- 17387532Mitochondrial Fusion · compound_name
- MolClass ID
- 14946
- InChIKey
- JVMACGIFNFEHBA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSC2NN1C(=O)c3ccccc3(NC1S2)
- Standard InChI
- InChI=1S/C12H9N3OS2/c1-2-7-17-12-14-15-10(16)8-5-3-4-6-9(8)13-11(15)18-12/h2-6H,1,7H2
- Stored Murcko scaffold
- N1=CSC2=Nc3ccccc3[CH]N12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 42.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.995
- 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
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 87.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 52.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
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
- 23.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1573519
Mitochondrial Fusion
Dataset #19 · 17387532