Molecule card · MolClass #151331

Fc1ccc(NC(=O)CCSC2=Nc3sc4CCCc4c3C(=O)N2CC=C)cc1

Fc1ccc(NC(=O)CCSC2=Nc3sc4CCCc4c3C(=O)N2CC=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: 151331
InChIKey: PHYCWKYSUVFVMB-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC=C(F)C=C1)CCSC2=NC=3SC4=C(C3C(=O)N2CC=C)CCC4
Standard InChI: InChI=1S/C21H20FN3O2S2/c1-2-11-25-20(27)18-15-4-3-5-16(15)29-19(18)24-21(25)28-12-10-17(26)23-14-8-6-13(22)7-9-14/h2,6-9H,1,3-5,10-12H2,(H,23,26)
Stored Murcko scaffold: n1cc2c(nc1SCC[CH]Nc3ccccc3)sc4c2CCC4

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: 5; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 8; CDK 2.12 · 2026-10-29
Topological polar surface area: 115.31 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 429.534 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.698; 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: 51.2%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 91.3%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 64.6%

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: Outside domain
Scaffold similarity: 48.8%

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: 28.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

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: 92.8%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

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: 30.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 57.2%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

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: 25.3%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

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: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 57.9%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.