Molecule card · MolClass #153105

Cc1ccc(SCc2ccc(cc2)C(=O)NCc2ccccn2)cc1

Cc1ccc(SCc2ccc(cc2)C(=O)NCc2ccccn2)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: 153105
InChIKey: FXGNCNSLYLFSBG-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1=NC=CC=C1)C2=CC=C(C=C2)CSC3=CC=C(C=C3)C
Standard InChI: InChI=1S/C21H20N2OS/c1-16-5-11-20(12-6-16)25-15-17-7-9-18(10-8-17)21(24)23-14-19-4-2-3-13-22-19/h2-13H,14-15H2,1H3,(H,23,24)
Stored Murcko scaffold: n1ccccc1CN[CH]c2ccc(cc2)CSc3ccccc3

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: 3; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 7; CDK 2.12 · 2026-10-30
Topological polar surface area: 67.29 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 348.463 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.598; 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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 99.7%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 98.1%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 64.3%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

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: 32.1%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 59.7%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

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: 87.6%
Applicability domain: In domain
Scaffold similarity: 57.3%

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: 37.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 90.7%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 64.3%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

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: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.