Molecule card · MolClass #154160

Cc1cccc2CCCN(C(=S)Nc3ccccc3Cl)c12

Cc1cccc2CCCN(C(=S)Nc3ccccc3Cl)c12: 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: 154160
InChIKey: SPZONVFTRMLCCV-UHFFFAOYSA-N
Canonical SMILES: S=C(NC=1C=CC=CC1Cl)N2C=3C(=CC=CC3CCC2)C
Standard InChI: InChI=1S/C17H17ClN2S/c1-12-6-4-7-13-8-5-11-20(16(12)13)17(21)19-15-10-3-2-9-14(15)18/h2-4,6-7,9-10H,5,8,11H2,1H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2c3ccccc3CCC2

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.

24812819#39181

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 3; CDK 2.12 · 2026-10-31
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 316.85 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.992; CDK 2.12 · 2026-10-31

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

active

Model confidence: 85.3%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 80.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 86.9%
Applicability domain: In domain
Scaffold similarity: 70.4%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 57.3%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.2%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 57.2%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 96.5%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 50.2%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 66.9%
Applicability domain: In domain
Scaffold similarity: 60.5%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 87.2%
Applicability domain: In domain
Scaffold similarity: 52.0%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 50.0%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.5%
Applicability domain: In domain
Scaffold similarity: 56.7%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 55.6%
Applicability domain: In domain
Scaffold similarity: 63.6%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 85.1%
Applicability domain: In domain
Scaffold similarity: 62.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.