Structure of molecule 155983

Molecule card · MolClass #155983

CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O

CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O: 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
155983
InChIKey
FDYFHDKFDSGDKM-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(O)O.NCC1(C)CCCC2(C3=CC=C(C=C3CCC21)C(C)C)C
Standard InChI
InChI=1S/C20H31N.H2O4S/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-5(2,3)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;(H2,1,2,3,4)
Stored Murcko scaffold
c1ccc2c(c1)CCC3CCCCC23

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
5
CDK 2.12 · 2026-11-02
Hydrogen bond donors
3
CDK 2.12 · 2026-11-02
Rotatable bonds
2
CDK 2.12 · 2026-11-02
Topological polar surface area
109 Ų
CDK 2.12 · 2026-11-02
Molecular weight
383.547 g/mol
CDK 2.12 · 2026-11-02
XLogP
4.207
CDK 2.12 · 2026-11-02

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
98.3%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
69.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
68.3%
Applicability domain
In domain
Scaffold similarity
88.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.7%
Applicability domain
In domain
Scaffold similarity
94.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
78.4%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
69.8%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
94.8%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
50.3%
Applicability domain
In domain
Scaffold similarity
68.1%

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
86.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
93.5%
Applicability domain
Outside domain
Scaffold similarity
49.3%

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
In domain
Scaffold similarity
51.9%

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
89.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.2%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
93.0%
Applicability domain
In domain
Scaffold similarity
85.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.3%
Applicability domain
In domain
Scaffold similarity
84.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
95.8%
Applicability domain
In domain
Scaffold similarity
61.5%

Recorded

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
85.8%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
63.5%
Applicability domain
In domain
Scaffold similarity
61.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
86.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.