Structure of molecule 154054

Molecule card · MolClass #154054

Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1

Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)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
154054
InChIKey
IDLSITKDRVDKRV-UHFFFAOYSA-N
Canonical SMILES
Cl.OC1=CC=C(C=C1)CCNC(C)C(O)C2=CC=C(O)C=C2
Standard InChI
InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H
Stored Murcko scaffold
c1ccc(cc1)CCNCCc2ccccc2

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 · 2026-10-31
Hydrogen bond donors
4
CDK 2.12 · 2026-10-31
Rotatable bonds
6
CDK 2.12 · 2026-10-31
Topological polar surface area
72.72 Ų
CDK 2.12 · 2026-10-31
Molecular weight
323.815 g/mol
CDK 2.12 · 2026-10-31
XLogP
2.956
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
81.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.7%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
58.4%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
64.5%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
79.5%
Applicability domain
In domain
Scaffold similarity
72.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
66.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
88.4%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
71.3%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.2%
Applicability domain
Outside domain
Scaffold similarity
41.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
79.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
94.8%
Applicability domain
Outside domain
Scaffold similarity
50.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
80.0%
Applicability domain
In domain
Scaffold similarity
57.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
74.9%
Applicability domain
In domain
Scaffold similarity
87.6%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
90.6%
Applicability domain
In domain
Scaffold similarity
55.1%

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
63.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
90.0%
Applicability domain
In domain
Scaffold similarity
67.3%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
85.1%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.