Molecule card · MolClass #155074

Cl.CC(CNC1CCCCC1)OC(=O)c1ccccc1

Cl.CC(CNC1CCCCC1)OC(=O)c1ccccc1: 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: 155074
InChIKey: MTFCPNHRBINLRQ-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(OC(C)CNC1CCCCC1)C=2C=CC=CC2
Standard InChI: InChI=1S/C16H23NO2.ClH/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14;/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3;1H
Stored Murcko scaffold: O([CH]c1ccccc1)CCNC2CCCCC2

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.

Hexylcaine hydrochloride#1887

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 297.821 g/mol; CDK 2.12 · 2026-11-01
XLogP: 4.372; CDK 2.12 · 2026-11-01

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: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 62.4%
Applicability domain: In domain
Scaffold similarity: 66.6%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 71.2%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.4%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 68.1%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 82.6%
Applicability domain: In domain
Scaffold similarity: 64.2%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.9%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 73.9%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-11-01

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: 64.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.9%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.6%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 87.1%
Applicability domain: In domain
Scaffold similarity: 77.1%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app-

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.