Structure of molecule 153396

Molecule card · MolClass #153396

CC(C)c1ccc(C)cc1OCC(=O)NN=Cc1ccc(cc1)C(O)=O

CC(C)c1ccc(C)cc1OCC(=O)NN=Cc1ccc(cc1)C(O)=O: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID
153396
InChIKey
CYBBJAMRNYKFNQ-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1=CC=C(C=NNC(=O)COC2=CC(=CC=C2C(C)C)C)C=C1
Standard InChI
InChI=1S/C20H22N2O4/c1-13(2)17-9-4-14(3)10-18(17)26-12-19(23)22-21-11-15-5-7-16(8-6-15)20(24)25/h4-11,13H,12H2,1-3H3,(H,22,23)(H,24,25)
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-10-31
Hydrogen bond donors
2
CDK 2.12 · 2026-10-31
Rotatable bonds
8
CDK 2.12 · 2026-10-31
Topological polar surface area
87.99 Ų
CDK 2.12 · 2026-10-31
Molecular weight
354.4 g/mol
CDK 2.12 · 2026-10-31
XLogP
4.922
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
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.8%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
59.7%
Applicability domain
In domain
Scaffold similarity
68.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
82.4%
Applicability domain
In domain
Scaffold similarity
58.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
67.3%
Applicability domain
Outside domain
Scaffold similarity
41.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.8%
Applicability domain
In domain
Scaffold similarity
69.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
42.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
58.5%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
82.8%
Applicability domain
In domain
Scaffold similarity
88.9%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
57.1%
Applicability domain
Outside domain
Scaffold similarity
49.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.6%

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
Outside domain
Scaffold similarity
34.4%

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
40.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
85.0%
Applicability domain
Outside domain
Scaffold similarity
26.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
64.0%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.5%
Applicability domain
Outside domain
Scaffold similarity
37.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
77.0%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
79.0%
Applicability domain
Outside domain
Scaffold similarity
33.7%

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
38.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.