Structure of molecule 152936

Molecule card · MolClass #152936

CC(C)c1ccc(NC(=O)NCc2ccccn2)cc1

CC(C)c1ccc(NC(=O)NCc2ccccn2)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
152936
InChIKey
AKAQZVNOPLUFBR-UHFFFAOYSA-N
Canonical SMILES
O=C(NC1=CC=C(C=C1)C(C)C)NCC2=NC=CC=C2
Standard InChI
InChI=1S/C16H19N3O/c1-12(2)13-6-8-14(9-7-13)19-16(20)18-11-15-5-3-4-10-17-15/h3-10,12H,11H2,1-2H3,(H2,18,19,20)
Stored Murcko scaffold
n1ccccc1CN[CH]Nc2ccccc2

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 · 2026-10-30
Hydrogen bond donors
2
CDK 2.12 · 2026-10-30
Rotatable bonds
6
CDK 2.12 · 2026-10-30
Topological polar surface area
54.02 Ų
CDK 2.12 · 2026-10-30
Molecular weight
269.342 g/mol
CDK 2.12 · 2026-10-30
XLogP
2.868
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
92.8%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence
52.5%
Applicability domain
In domain
Scaffold similarity
56.4%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
56.0%
Applicability domain
In domain
Scaffold similarity
76.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
66.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
72.2%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
75.3%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
74.3%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

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
36.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
98.5%
Applicability domain
Outside domain
Scaffold similarity
39.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

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
48.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
87.0%
Applicability domain
Outside domain
Scaffold similarity
33.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
53.0%
Applicability domain
Outside domain
Scaffold similarity
45.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
46.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
78.1%
Applicability domain
Outside domain
Scaffold similarity
43.6%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
94.0%
Applicability domain
Outside domain
Scaffold similarity
46.8%

Recorded

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
28.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
Outside domain
Scaffold similarity
47.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.