Molecule card · MolClass #150799

NC(=S)NN=C1CCCc2ccccc21

NC(=S)NN=C1CCCc2ccccc21: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150799
InChIKey: PRNSUJCXOCSNAQ-UHFFFAOYSA-N
Canonical SMILES: S=C(N)NN=C1C=2C=CC=CC2CCC1
Standard InChI: InChI=1S/C11H13N3S/c12-11(15)14-13-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2,(H3,12,14,15)
Stored Murcko scaffold: c1ccc2c(c1)[CH]CCC2

Registry normalization: IMPORTED_CDK_2_12. 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.

(-) -Levobunolol hydrochloride#1383
(+) -Levobunolol hydrochloride#1826
24826453#33644
22411769#43520
FM 00217#80415
Cl.CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12#155029

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-28
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-28
Rotatable bonds: 2; CDK 2.12 · 2026-10-28
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-10-28
Molecular weight: 219.308 g/mol; CDK 2.12 · 2026-10-28
XLogP: 2.761; CDK 2.12 · 2026-10-28

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 93.2%
Applicability domain: In domain
Scaffold similarity: 81.3%

Recorded 2026-10-28

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.5%
Applicability domain: In domain
Scaffold similarity: 79.3%

Recorded 2026-10-28

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 64.5%
Applicability domain: In domain
Scaffold similarity: 90.4%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: In domain
Scaffold similarity: 80.6%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.7%
Applicability domain: In domain
Scaffold similarity: 79.8%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 72.8%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 63.1%
Applicability domain: In domain
Scaffold similarity: 75.3%

Recorded 2026-10-28

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 99.0%
Applicability domain: In domain
Scaffold similarity: 68.1%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 84.0%

Recorded 2026-10-28

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin-

Model confidence: 82.5%
Applicability domain: In domain
Scaffold similarity: 70.9%

Recorded 2026-10-28

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-10-28

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.2%
Applicability domain: In domain
Scaffold similarity: 56.2%

Recorded 2026-10-28

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 98.8%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-10-28

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 87.4%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 79.0%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 65.0%
Applicability domain: In domain
Scaffold similarity: 87.4%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 88.8%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 83.1%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-10-28

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.1%
Applicability domain: In domain
Scaffold similarity: 87.9%

Recorded 2026-10-28

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 84.7%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.