Structure of molecule 153751

Molecule card · MolClass #153751

CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O

CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O: 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
153751
InChIKey
FSIQDESGRQTFNN-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C=CC(=O)O.O(C=1C=C2C(=CC1OC)CC(N(CCC)CCC)C2)C
Standard InChI
InChI=1S/C17H27NO2.C4H4O4/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;5-3(6)1-2-4(7)8/h11-12,15H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold
c1ccc2c(c1)CCC2

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
5
CDK 2.12 · 2026-10-31
Hydrogen bond donors
2
CDK 2.12 · 2026-10-31
Rotatable bonds
9
CDK 2.12 · 2026-10-31
Topological polar surface area
96.3 Ų
CDK 2.12 · 2026-10-31
Molecular weight
393.475 g/mol
CDK 2.12 · 2026-10-31
XLogP
2.522
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
In domain
Scaffold similarity
81.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
79.4%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
93.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.8%
Applicability domain
In domain
Scaffold similarity
92.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.4%
Applicability domain
In domain
Scaffold similarity
75.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
54.9%
Applicability domain
Outside domain
Scaffold similarity
46.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
69.9%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
73.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
69.2%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
69.6%
Applicability domain
In domain
Scaffold similarity
62.3%

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
55.1%

Recorded

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
85.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
72.5%
Applicability domain
In domain
Scaffold similarity
53.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
91.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.9%
Applicability domain
In domain
Scaffold similarity
91.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
80.5%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
93.2%
Applicability domain
In domain
Scaffold similarity
81.9%

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
In domain
Scaffold similarity
53.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.5%
Applicability domain
In domain
Scaffold similarity
84.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.