Molecule card · MolClass #151236

CC1CCc2sc3N=C(SCC=C)N(CC=C)C(=O)c3c2C1

CC1CCc2sc3N=C(SCC=C)N(CC=C)C(=O)c3c2C1: 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: 151236
InChIKey: SNHNRTKCALHBST-UHFFFAOYSA-N
Canonical SMILES: O=C1C2=C(N=C(SCC=C)N1CC=C)SC3=C2CC(C)CC3
Standard InChI: InChI=1S/C17H20N2OS2/c1-4-8-19-16(20)14-12-10-11(3)6-7-13(12)22-15(14)18-17(19)21-9-5-2/h4-5,11H,1-2,6-10H2,3H3
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCCC3

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.

1915669#12784
2063547#14711
1583395#14829
1943579#15472
24824287#26592
14730375#33721
26661049#33815
24830580#49022
CCOC(=O)CC(=O)CSc1ncnc2sc3CCCCc3c12#151053
OCCNC(=O)CSC1=Nc2sc3CCCCc3c2C(=O)N1CC=C#151182
CCN1C(=O)c2c3CCCCc3sc2N=C1SCC(N)=O#152479
C=CCNC(=S)NNc1ncnc2sc3CCCCc3c12#152509
CN(C)C=NN1C(C)=Nc2sc3CCCCc3c2C1=O#153341

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 5; CDK 2.12 · 2026-10-29
Topological polar surface area: 86.21 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 332.486 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.329; 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: 63.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.2%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 80.7%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: In domain
Scaffold similarity: 76.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.6%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 65.9%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 65.3%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 50.8%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 78.5%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 84.9%
Applicability domain: In domain
Scaffold similarity: 68.1%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 23.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 24.0%

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: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

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: 35.8%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 24.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-29

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: 22.3%

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: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

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: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 21.4%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 69.1%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.