Molecule card · MolClass #154876

CC(C)C1=CC=C(C)C2=C(C=NNC(N)=S)C=C(C)C2=C1

CC(C)C1=CC=C(C)C2=C(C=NNC(N)=S)C=C(C)C2=C1: 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: 154876
InChIKey: SKIKHOUWJGRMDD-UHFFFAOYSA-N
Canonical SMILES: S=C(N)NN=CC1=CC(=C2C=C(C=CC(=C12)C)C(C)C)C
Standard InChI: InChI=1S/C17H21N3S/c1-10(2)13-6-5-11(3)16-14(9-19-20-17(18)21)7-12(4)15(16)8-13/h5-10H,1-4H3,(H3,18,20,21)
Stored Murcko scaffold: c1ccc-2cccc2cc1

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.

6223-35-4#3700
113393-59-2#4476
85-33-6#6413
124968882#25070

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 4; CDK 2.12 · 2026-10-31
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 299.435 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.361; 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: 92.0%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 90.4%
Applicability domain: In domain
Scaffold similarity: 74.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.2%
Applicability domain: In domain
Scaffold similarity: 65.2%

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: In domain
Scaffold similarity: 62.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: In domain
Scaffold similarity: 54.8%

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: 82.7%
Applicability domain: In domain
Scaffold similarity: 65.3%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: In domain
Scaffold similarity: 77.1%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 69.8%
Applicability domain: In domain
Scaffold similarity: 88.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 90.1%
Applicability domain: In domain
Scaffold similarity: 52.4%

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: 66.4%
Applicability domain: In domain
Scaffold similarity: 51.4%

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: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.7%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.