Molecule card · MolClass #152754

CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CSc1nnnn1c1ccccc1

CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CSc1nnnn1c1ccccc1: 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: 152754
InChIKey: MZHXJBMTKIQSCD-UHFFFAOYSA-N
Canonical SMILES: O=C(C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CSC2=NN=NN2C=3C=CC=CC3
Standard InChI: InChI=1S/C23H28N4O2S/c1-22(2,3)17-12-15(13-18(20(17)29)23(4,5)6)19(28)14-30-21-24-25-26-27(21)16-10-8-7-9-11-16/h7-13,29H,14H2,1-6H3
Stored Murcko scaffold: n1nc(SC[CH]c2ccccc2)n(n1)-c3ccccc3

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.

2067683#16347
JFD 01898#80484
Cc1ccc(cc1)n1nnnc1SCC(=O)c1ccc(O)cc1#152862
COC(=O)c1ccc(cc1)n1nnnc1SCC(=O)c1ccc(O)c(O)c1#152922
NC(=O)c1ccc(cc1)n1nnnc1SCC(=O)c1ccc(O)c(O)c1#152930
Oc1ccc(cc1O)C(=O)CSc1nnnn1c1ccc(F)cc1#152972

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 106.2 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 424.561 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.43; 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: 89.6%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.5%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.8%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.6%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 68.4%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 79.2%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 72.7%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.7%
Applicability domain: Outside domain
Scaffold similarity: 23.0%

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: 98.8%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-10-30

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: 24.0%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 21.7%

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: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 24.4%

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: 21.4%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 24.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.