Molecule card · MolClass #152496

CC1SC(N(C1=O)c1ccc(C)cc1)c1ccc(C)cc1

CC1SC(N(C1=O)c1ccc(C)cc1)c1ccc(C)cc1: 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: 152496
InChIKey: NNCLLIMAOCEVMV-UHFFFAOYSA-N
Canonical SMILES: O=C1N(C2=CC=C(C=C2)C)C(SC1C)C3=CC=C(C=C3)C
Standard InChI: InChI=1S/C18H19NOS/c1-12-4-8-15(9-5-12)18-19(17(20)14(3)21-18)16-10-6-13(2)7-11-16/h4-11,14,18H,1-3H3
Stored Murcko scaffold: S1C[CH]N(c2ccccc2)C1c3ccccc3

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.

1783912#17741
4249546#28990
BTB 00803#80306
S 11729#80676
Fc1ccc(cc1)N1C(SCC1=O)c1ccc(Cl)c(Cl)c1#154157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-30
Rotatable bonds: 2; CDK 2.12 · 2026-10-30
Topological polar surface area: 45.61 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 297.416 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.273; CDK 2.12 · 2026-10-30

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: 95.1%
Applicability domain: In domain
Scaffold similarity: 67.6%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.2%
Applicability domain: In domain
Scaffold similarity: 68.9%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 67.2%
Applicability domain: In domain
Scaffold similarity: 66.3%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 80.2%
Applicability domain: In domain
Scaffold similarity: 71.1%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 56.9%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 53.6%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 95.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 90.3%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-30

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: 30.1%

Recorded 2026-10-30

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: 45.0%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.