Molecule card · MolClass #154008

[ClH-].CC1OC(CC1O)C[N+](C)(C)C

[ClH-].CC1OC(CC1O)C[N+](C)(C)C: 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: 154008
InChIKey: JHKMQELGDNUSNC-UHFFFAOYSA-N
Canonical SMILES: [ClH-].OC1CC(OC1C)C[N+](C)(C)C
Standard InChI: InChI=1S/C9H20NO2.ClH/c1-7-9(11)5-8(12-7)6-10(2,3)4;/h7-9,11H,5-6H2,1-4H3;1H/q+1;-1
Stored Murcko scaffold: O1CCCC1

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.

LOPAC 01074#781
97-99-4#4202
96-47-9#4672
109-99-9#5918
9005-65-6#6027
16817#9689
HMDB03224#24095
HMDB12285#24286
103746130#25148
103730562#25152
14719303#29463
17403248#33609
3712778#48793
OC1COC(O)C1O#156551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 2; CDK 2.12 · 2026-10-31
Topological polar surface area: 29.46 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 210.722 g/mol; CDK 2.12 · 2026-10-31
XLogP: 0.167; 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: 94.3%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 95.8%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.3%
Applicability domain: In domain
Scaffold similarity: 75.0%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 61.3%
Applicability domain: In domain
Scaffold similarity: 76.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 66.7%
Applicability domain: In domain
Scaffold similarity: 86.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 93.6%
Applicability domain: Outside domain
Scaffold similarity: 31.2%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.4%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-31

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: 68.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 65.9%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 78.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.6%
Applicability domain: In domain
Scaffold similarity: 90.5%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 92.1%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.7%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.