Molecule card · MolClass #810
LOPAC 00459
LOPAC 00459: 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
- OlomoucineCompound induced Neuronal Stem Cell Differentiation · compound_name4592P.falciparum Sensitivity · compound_name
- MolClass ID
- 810
- InChIKey
- GTVPOLSIJWJJNY-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cnc2c(NCc1ccccc1)nc(NCCO)nc23
- Standard InChI
- InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3nc[nH]c13
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 01191#1021
- 1214-39-7#3359
- 160355#9636
- 583#16162
- 3054836#17468
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.805
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 51.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 69.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 58.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
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
- 65.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 841
P.falciparum Sensitivity
Dataset #8 · 4592