Structure of molecule 153994

Molecule card · MolClass #153994

CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.OC(C(O)C(O)=O)C(O)=O

CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.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
153994
InChIKey
DMBKHRMAGYYBJM-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C(O)C(O)C(=O)O.O=C(N(C)C1CCCCC1N2CCCC2)CC3=CC=C(Cl)C(Cl)=C3
Standard InChI
InChI=1S/C19H26Cl2N2O.C4H6O6/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23;5-1(3(7)8)2(6)4(9)10/h8-9,12,17-18H,2-7,10-11,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
Stored Murcko scaffold
[N]([CH]Cc1ccccc1)C2CCCCC2N3CCCC3

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
9
CDK 2.12 · 2026-10-31
Hydrogen bond donors
4
CDK 2.12 · 2026-10-31
Rotatable bonds
8
CDK 2.12 · 2026-10-31
Topological polar surface area
138.61 Ų
CDK 2.12 · 2026-10-31
Molecular weight
519.416 g/mol
CDK 2.12 · 2026-10-31
XLogP
2.042
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
45.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
96.4%
Applicability domain
Outside domain
Scaffold similarity
49.4%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
82.6%
Applicability domain
In domain
Scaffold similarity
85.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.3%
Applicability domain
In domain
Scaffold similarity
79.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
67.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
67.8%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
76.3%
Applicability domain
In domain
Scaffold similarity
83.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
53.6%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
54.4%
Applicability domain
Outside domain
Scaffold similarity
45.6%

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
71.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.0%
Applicability domain
Outside domain
Scaffold similarity
46.5%

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
68.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
83.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
86.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.3%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
89.5%
Applicability domain
Outside domain
Scaffold similarity
46.1%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
98.6%
Applicability domain
In domain
Scaffold similarity
67.3%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.1%
Applicability domain
In domain
Scaffold similarity
83.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.