Molecule card · MolClass #11366

1049682

1049682: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: JFD 03916Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 11366
InChIKey: RJNYNDHYSJRRDW-UHFFFAOYSA-N
Canonical SMILES: Oc2ccc(N=NC1CCCCN1)c(O)c2
Standard InChI: InChI=1S/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H
Stored Murcko scaffold: N(=Nc1ccccc1)c2ncccc2

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 01064#712
LOPAC 00068#904
LOPAC 01228#1079
46500367#29803
JFD 01902#57330
[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OCc1c(N=Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)nc(C)c(O)c1C=O#153601
[Na+].[Na+].[Na+].[O-]C(=O)c1ccc(cc1)N=Nc1nc(C)c(O)c(C=O)c1COP([O-])([O-])=O#154004

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.64; 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: 96.6%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: In domain
Scaffold similarity: 75.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.1%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 71.1%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 59.0%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 74.8%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.2%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1049682
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03916