Molecule card · MolClass #151036

CCN(C1CCCCC1)C(=O)c1sc(N)c(C#N)c1C

CCN(C1CCCCC1)C(=O)c1sc(N)c(C#N)c1C: 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: 151036
InChIKey: FIXCYLAWEYEBRW-UHFFFAOYSA-N
Canonical SMILES: N#CC1=C(SC(C(=O)N(CC)C2CCCCC2)=C1C)N
Standard InChI: InChI=1S/C15H21N3OS/c1-3-18(11-7-5-4-6-8-11)15(19)13-10(2)12(9-16)14(17)20-13/h11H,3-8,17H2,1-2H3
Stored Murcko scaffold: [N]([CH]c1sccc1)C2CCCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 98.36 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 291.413 g/mol; CDK 2.12 · 2026-10-29
XLogP: 1.879; CDK 2.12 · 2026-10-29

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.1%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 94.1%
Applicability domain: In domain
Scaffold similarity: 73.3%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 57.2%
Applicability domain: In domain
Scaffold similarity: 74.6%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 60.7%
Applicability domain: In domain
Scaffold similarity: 64.6%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 69.2%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 84.4%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 54.1%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 58.6%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 68.8%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 96.8%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 96.6%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

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: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.