Molecule card · MolClass #25359
103231964
103231964: 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
- 103231964Liver Toxcicity · compound_name49681753Antifungal Pump Inhibitors · compound_name26719883Mitochondrial Fusion · compound_name
- MolClass ID
- 25359
- InChIKey
- GGXKWVWZWMLJEH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCC(CCn2cnc1cnc(N)nc12)COC(C)=O
- Standard InChI
- InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
- Stored Murcko scaffold
- n1cnc2[nH]cnc2c1
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 00043#451
- LOPAC 01036#696
- theophylline#1242
- 22181-94-8#3047
- 88492-34-6#3974
- 7269-60-5#4738
- 700-00-5#4899
- 73-24-5#4953
- 5667-20-9#4981
- 58-55-9#5149
- 133762-79-5#5447
- 133762-85-3#5470
- 6112-76-1#5856
- 133762-81-9#6034
- 452-06-2#6207
- 938-55-6#6579
- 104789-46-0#6708
- 133762-83-1#7355
- 7269-57-0#7623
- 58-55-9#7676
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.619
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.6%
- Applicability domain
- In domain
- Scaffold similarity
- 77.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 72.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- 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
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 103231964
Antifungal Pump Inhibitors
Dataset #18 · 49681753
Mitochondrial Fusion
Dataset #19 · 26719883