Molecule card · MolClass #2772
58-85-5
58-85-5: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14746360Mitochondrial Fusion · compound_name
- MolClass ID
- 2772
- InChIKey
- YBJHBAHKTGYVGT-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCCCC1C2NC(=O)NC2(CS1)
- Standard InChI
- InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)
- Stored Murcko scaffold
- S1CC2N[CH]NC2C1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.463
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 94.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 58-85-5
Auto-fluorescence Prediction
Dataset #13 · 1000111
Mitochondrial Fusion
Dataset #19 · 14746360