Molecule card · MolClass #165

LOPAC 00057

LOPAC 00057: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: S-(4-Nitrobenzyl)-6-thioguanosineCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 165
InChIKey: BRSNNJIJEZWSBU-UHFFFAOYSA-N
Canonical SMILES: Nc3nc1c(ncn1C2OC(CO)C(O)C2(O))c(n3)SCc4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1SCc4ccccc4

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.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.751; 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: 98.4%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.8%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 28.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 71.5%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-10-31

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: 25.5%

Recorded 2026-10-31

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 20.9%

Recorded 2026-10-31

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 77.8%
Applicability domain: In domain
Scaffold similarity: 64.8%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 172