Molecule card · MolClass #718
LOPAC 00210
LOPAC 00210: 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
- MinoxidilCompound induced Neuronal Stem Cell Differentiation · compound_name103210632Liver Toxcicity · compound_name46500395Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 718
- InChIKey
- ZFMITUMMTDLWHR-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(nc(N)[n+]1([O-]))N2CCCCC2
- Standard InChI
- InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)
- Stored Murcko scaffold
- n1c[nH+]ccc1N2CCCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.895
- 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
- 90.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 91.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 91.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 746
Liver Toxcicity
Dataset #17 · 103210632
Antifungal Pump Inhibitors
Dataset #18 · 46500395