Structure of molecule 156521

Molecule card · MolClass #156521

Cl.CC(N)C12CC3CC(CC(C3)C1)C2

Cl.CC(N)C12CC3CC(CC(C3)C1)C2: 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
156521
InChIKey
OZBDFBJXRJWNAV-UHFFFAOYSA-N
Canonical SMILES
Cl.NC(C)C12CC3CC(CC(C3)C1)C2
Standard InChI
InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H
Stored Murcko scaffold
C1C2CC3CC1CC(C2)C3

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
1
CDK 2.12 · 2026-11-03
Hydrogen bond donors
1
CDK 2.12 · 2026-11-03
Rotatable bonds
1
CDK 2.12 · 2026-11-03
Topological polar surface area
26.02 Ų
CDK 2.12 · 2026-11-03
Molecular weight
215.763 g/mol
CDK 2.12 · 2026-11-03
XLogP
4.09
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
89.6%
Applicability domain
In domain
Scaffold similarity
54.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
54.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
78.5%
Applicability domain
In domain
Scaffold similarity
98.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.2%
Applicability domain
In domain
Scaffold similarity
98.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
50.7%
Applicability domain
In domain
Scaffold similarity
90.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
50.2%
Applicability domain
In domain
Scaffold similarity
87.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
52.0%
Applicability domain
Outside domain
Scaffold similarity
38.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
92.5%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
73.9%
Applicability domain
In domain
Scaffold similarity
52.2%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
57.1%
Applicability domain
In domain
Scaffold similarity
73.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
98.4%
Applicability domain
Outside domain
Scaffold similarity
37.9%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
77.5%
Applicability domain
Outside domain
Scaffold similarity
32.4%

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
92.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
50.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
84.0%
Applicability domain
In domain
Scaffold similarity
87.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
61.5%
Applicability domain
In domain
Scaffold similarity
87.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
97.8%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
90.0%

Recorded

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
31.6%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
53.1%
Applicability domain
In domain
Scaffold similarity
92.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.