Molecule card · MolClass #66
LOPAC 00665
LOPAC 00665: 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
- 5-(N-Ethyl-N-isopropyl)amilorideCompound induced Neuronal Stem Cell Differentiation · compound_name1795P.falciparum Sensitivity · compound_name46500378Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 66
- InChIKey
- QDERNBXNXJCIQK-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(C)C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N
- Standard InChI
- InChI=1S/C11H18ClN7O/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)
- Stored Murcko scaffold
- n1ccncc1
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 00657#19
- LOPAC 00671#73
- LOPAC 00165#104
- LOPAC 01152#936
- 2-Chloropyrazine#1899
- 108-50-9#3261
- 290-37-9#3786
- 13925-00-3#3902
- 35250-53-4#4720
- 5910-89-4#6102
- 123-32-0#6229
- 109-08-0#7190
- 14667-55-1#8078
- 1000021#15992
- 1011033#17667
- 24820331#27097
- 22413936#28557
- 24821519#28684
- 24819102#39770
- Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N#153659
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- 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
- 136.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.859
- 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
- 63.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 67.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 94.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 57.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 54.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 69
P.falciparum Sensitivity
Dataset #8 · 1795
Antifungal Pump Inhibitors
Dataset #18 · 46500378