Structure of molecule 155349

Molecule card · MolClass #155349

O.Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1

O.Br.COc1ccc2CC3C4CCCCC4(CCN3C)c2c1: 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
155349
InChIKey
STTADZBLEUMJRG-UHFFFAOYSA-N
Canonical SMILES
Br.O.O(C1=CC=C2C(=C1)C34CCN(C)C(C2)C4CCCC3)C
Standard InChI
InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2
Stored Murcko scaffold
c1ccc2c(c1)CC3NCCC24CCCCC34

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
2
CDK 2.12 · 2026-11-01
Hydrogen bond donors
1
CDK 2.12 · 2026-11-01
Rotatable bonds
1
CDK 2.12 · 2026-11-01
Topological polar surface area
12.47 Ų
CDK 2.12 · 2026-11-01
Molecular weight
370.325 g/mol
CDK 2.12 · 2026-11-01
XLogP
3.995
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
88.4%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
79.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.0%
Applicability domain
In domain
Scaffold similarity
83.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.9%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
90.2%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
57.7%
Applicability domain
In domain
Scaffold similarity
57.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
52.0%
Applicability domain
In domain
Scaffold similarity
73.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.8%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
50.3%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
72.7%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
84.2%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
79.3%
Applicability domain
In domain
Scaffold similarity
62.6%

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
89.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
97.5%
Applicability domain
In domain
Scaffold similarity
71.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
58.9%

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
62.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
93.7%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
74.9%
Applicability domain
In domain
Scaffold similarity
72.9%

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
In domain
Scaffold similarity
59.6%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
64.2%
Applicability domain
In domain
Scaffold similarity
87.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.