Molecule card · MolClass #417
LOPAC 00039
LOPAC 00039: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- DPMACompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 417
- InChIKey
- BUHVIAUBTBOHAG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)C(CNc4ncnc2c4(ncn2C3OC(CO)C(O)C3(O)))c5ccccc5(C))OC
- Standard InChI
- InChI=1S/C27H31N5O6/c1-15-6-4-5-7-19(15)20(16-8-17(36-2)10-18(9-16)37-3)11-28-25-22-26(30-13-29-25)32(14-31-22)27-24(35)23(34)21(12-33)38-27/h4-10,13-14,20-21,23-24,27,33-35H,11-12H2,1-3H3,(H,28,29,30)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NCC(c4ccccc4)c5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 521.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.671
- 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
- 93.8%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 72.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
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
- 30.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 61.9%
- Applicability domain
- In domain
- Scaffold similarity
- 90.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 431