Molecule card · MolClass #156103

CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1

CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1: 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: 156103
InChIKey: WURBVZBTWMNKQT-UHFFFAOYSA-N
Canonical SMILES: O=C(C(OC1=CC=C(Cl)C=C1)N2N=CN=C2)C(C)(C)C
Standard InChI: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
Stored Murcko scaffold: n1cnn(c1)COc2ccccc2

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.

856495#43878
3711264#44569

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 5; CDK 2.12 · 2026-11-02
Topological polar surface area: 57.01 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 293.749 g/mol; CDK 2.12 · 2026-11-02
XLogP: 2.723; CDK 2.12 · 2026-11-02

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.3%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 82.2%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 70.4%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 21.8%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 94.4%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 25.6%

Recorded 2026-11-03

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: 24.7%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 95.6%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 26.2%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-11-02

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-11-02

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: 25.6%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 54.1%
Applicability domain: Outside domain
Scaffold similarity: 28.5%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.