Molecule card · MolClass #153284

O=C(CSc1nnc(n1c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1

O=C(CSc1nnc(n1c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1: 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: 153284
InChIKey: OKDSTCNHXVADEV-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(C=1C=CC=CC1)C=2C=CC=CC2)CSC3=NN=C(C=4C=CC=CC4)N3C=5C=CC=CC5
Standard InChI: InChI=1S/C29H24N4OS/c34-26(30-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-35-29-32-31-28(24-17-9-3-10-18-24)33(29)25-19-11-4-12-20-25/h1-20,27H,21H2,(H,30,34)
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1SC[CH]NC(c3ccccc3)c4ccccc4)-c5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 9; CDK 2.12 · 2026-10-31
Topological polar surface area: 85.11 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 476.594 g/mol; CDK 2.12 · 2026-10-31
XLogP: 7.816; 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

non-active

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 78.8%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 54.0%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 53.9%
Applicability domain: In domain
Scaffold similarity: 55.0%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.6%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-10-31

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: 26.8%

Recorded 2026-10-31

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: 27.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 24.9%

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: 98.9%
Applicability domain: In domain
Scaffold similarity: 59.1%

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: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 52.4%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.8%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

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: 27.0%

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: 80.5%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

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: 21.9%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.