Structure of molecule 153716

Molecule card · MolClass #153716

Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O

Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O: 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
153716
InChIKey
NIWCFXFECXNXGD-UHFFFAOYSA-N
Canonical SMILES
Cl.OC=1C(OC)=CC=C2C1C=3C=CC=C4C3C(N(C)CC4)C2
Standard InChI
InChI=1S/C18H19NO2.ClH/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13;/h3-7,14,20H,8-10H2,1-2H3;1H
Stored Murcko scaffold
c1ccc2c(c1)-c3cccc4c3C(NCC4)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.

View all molecules with this scaffold →

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
1
CDK 2.12 · 2026-10-31
Topological polar surface area
32.7 Ų
CDK 2.12 · 2026-10-31
Molecular weight
317.811 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.261
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
90.8%
Applicability domain
Outside domain
Scaffold similarity
36.8%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
93.5%
Applicability domain
Outside domain
Scaffold similarity
40.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
78.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.8%
Applicability domain
In domain
Scaffold similarity
66.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
75.2%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
68.1%
Applicability domain
Outside domain
Scaffold similarity
36.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.2%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
56.0%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
63.7%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
85.5%
Applicability domain
Outside domain
Scaffold similarity
41.6%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
62.5%
Applicability domain
In domain
Scaffold similarity
58.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
91.9%
Applicability domain
Outside domain
Scaffold similarity
45.0%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.6%

Recorded

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
60.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
92.0%
Applicability domain
In domain
Scaffold similarity
56.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
79.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
89.1%
Applicability domain
In domain
Scaffold similarity
66.7%

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
35.0%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
83.8%
Applicability domain
In domain
Scaffold similarity
62.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.