Structure of molecule 156354

Molecule card · MolClass #156354

CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.OS(O)(=O)=O

CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.OS(O)(=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
156354
InChIKey
VJFQPODMEGSXHC-UHFFFAOYSA-N
Canonical SMILES
O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO.O=S(=O)(O)O
Standard InChI
InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)
Stored Murcko scaffold
O([CH]Cc1ccccc1)C2CC3NC(CC3)C2

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 · 2026-11-02
Hydrogen bond donors
3
CDK 2.12 · 2026-11-02
Rotatable bonds
5
CDK 2.12 · 2026-11-02
Topological polar surface area
132.75 Ų
CDK 2.12 · 2026-11-02
Molecular weight
387.45 g/mol
CDK 2.12 · 2026-11-02
XLogP
0.064
CDK 2.12 · 2026-11-02

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
93.6%
Applicability domain
In domain
Scaffold similarity
84.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.9%
Applicability domain
In domain
Scaffold similarity
69.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
41.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
88.5%
Applicability domain
Outside domain
Scaffold similarity
47.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
69.3%
Applicability domain
In domain
Scaffold similarity
72.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
63.9%
Applicability domain
In domain
Scaffold similarity
66.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
96.6%
Applicability domain
Outside domain
Scaffold similarity
43.6%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
95.4%
Applicability domain
In domain
Scaffold similarity
80.7%

Recorded

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
42.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
99.3%
Applicability domain
Outside domain
Scaffold similarity
41.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
86.3%
Applicability domain
In domain
Scaffold similarity
67.7%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
52.6%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
74.1%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
78.1%

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
87.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.