Structure of molecule 153802

Molecule card · MolClass #153802

Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1

Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1: 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
153802
InChIKey
BWFKBOSEDNYSHX-UHFFFAOYSA-N
Canonical SMILES
Cl.O=C1CCC2(O)C3N(CCC42C5=C(OC14)C(OC)=CC=C5C3)CC6CC6
Standard InChI
InChI=1S/C21H25NO4.ClH/c1-25-15-5-4-13-10-16-21(24)7-6-14(23)19-20(21,17(13)18(15)26-19)8-9-22(16)11-12-2-3-12;/h4-5,12,16,19,24H,2-3,6-11H2,1H3;1H
Stored Murcko scaffold
O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CC[CH]C14

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
3
CDK 2.12 · 2026-10-31
Topological polar surface area
59 Ų
CDK 2.12 · 2026-10-31
Molecular weight
391.889 g/mol
CDK 2.12 · 2026-10-31
XLogP
1.262
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
95.5%
Applicability domain
Outside domain
Scaffold similarity
38.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.3%
Applicability domain
Outside domain
Scaffold similarity
33.8%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
85.8%
Applicability domain
In domain
Scaffold similarity
71.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
85.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.1%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
83.9%
Applicability domain
Outside domain
Scaffold similarity
46.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.9%

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
38.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
72.7%
Applicability domain
Outside domain
Scaffold similarity
42.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.1%

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
47.3%

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
90.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
64.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
69.0%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
72.6%
Applicability domain
Outside domain
Scaffold similarity
49.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
41.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
96.6%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

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
39.1%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
61.4%
Applicability domain
In domain
Scaffold similarity
90.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.