Structure of molecule 153758

Molecule card · MolClass #153758

CN1CCC23CCCCC2C1Cc1ccc(O)cc13.OC(C(O)C(O)=O)C(O)=O

CN1CCC23CCCCC2C1Cc1ccc(O)cc13.OC(C(O)C(O)=O)C(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
153758
InChIKey
RWTWIZDKEIWLKQ-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C(O)C(O)C(=O)O.OC1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3
Standard InChI
InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
Stored Murcko scaffold
c1ccc2c(c1)CC3NCCC24CCCCC34

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
8
CDK 2.12 · 2026-10-31
Hydrogen bond donors
5
CDK 2.12 · 2026-10-31
Rotatable bonds
3
CDK 2.12 · 2026-10-31
Topological polar surface area
138.53 Ų
CDK 2.12 · 2026-10-31
Molecular weight
407.458 g/mol
CDK 2.12 · 2026-10-31
XLogP
1.053
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
99.5%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
98.7%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
79.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
83.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
90.2%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
94.1%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
61.4%
Applicability domain
In domain
Scaffold similarity
73.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.8%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
50.3%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
90.9%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
96.3%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
99.4%
Applicability domain
In domain
Scaffold similarity
62.6%

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
89.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
65.0%
Applicability domain
In domain
Scaffold similarity
71.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
54.1%
Applicability domain
In domain
Scaffold similarity
62.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
96.6%
Applicability domain
In domain
Scaffold similarity
72.9%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
52.5%
Applicability domain
In domain
Scaffold similarity
87.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.