Molecule card · MolClass #156557

CCCN.CCCCCCCCCCNCCC.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1

CCCN.CCCCCCCCCCNCCC.CCCNCCCCCC[N+](C)(C)C.ClCC1CO1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 156557
InChIKey: XNOCJXKFGRIXTK-UHFFFAOYSA-N
Canonical SMILES: ClCC1OC1.NCCC.N(CCC)CCCCCCCCCC.N(CCC)CCCCCC[N+](C)(C)C
Standard InChI: InChI=1S/C13H29N.C12H29N2.C3H5ClO.C3H9N/c1-3-5-6-7-8-9-10-11-13-14-12-4-2;1-5-10-13-11-8-6-7-9-12-14(2,3)4;4-1-3-2-5-3;1-2-3-4/h14H,3-13H2,1-2H3;13H,5-12H2,1-4H3;3H,1-2H2;2-4H2,1H3/q;+1;;
Stored Murcko scaffold: O1CC1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-03
Rotatable bonds: 22; CDK 2.12 · 2026-11-03
Topological polar surface area: 62.61 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 552.384 g/mol; CDK 2.12 · 2026-11-03
XLogP: 7.895; CDK 2.12 · 2026-11-03

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: 79.6%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-11-03

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 63.3%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.2%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 85.4%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 82.9%
Applicability domain: In domain
Scaffold similarity: 60.9%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.6%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin-

Model confidence: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-11-03

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-11-03

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: 25.1%

Recorded 2026-11-03

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: 58.6%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: In domain
Scaffold similarity: 71.2%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 78.1%
Applicability domain: In domain
Scaffold similarity: 71.2%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 66.5%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-11-03

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 50.4%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-11-03

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

Ensemble · model #2 · build #244

app-

Model confidence: 78.4%
Applicability domain: Outside domain
Scaffold similarity: 19.1%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.