Structure of molecule 156101

Molecule card · MolClass #156101

CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N1CCN(C)CC1.CS(O)(=O)=O

CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N1CCN(C)CC1.CS(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
156101
InChIKey
HQQSBEDKMRHYME-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(C)CC3)CC.O=S(=O)(O)C
Standard InChI
InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)
Stored Murcko scaffold
C1=CNc2cc(ccc2[CH]1)N3CCNCC3

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
9
CDK 2.12 · 2026-11-02
Hydrogen bond donors
2
CDK 2.12 · 2026-11-02
Rotatable bonds
3
CDK 2.12 · 2026-11-02
Topological polar surface area
126.84 Ų
CDK 2.12 · 2026-11-02
Molecular weight
429.465 g/mol
CDK 2.12 · 2026-11-02
XLogP
1.774
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
61.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
54.3%
Applicability domain
In domain
Scaffold similarity
62.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
75.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
75.5%
Applicability domain
Outside domain
Scaffold similarity
42.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
51.3%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
33.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
82.1%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
58.0%
Applicability domain
In domain
Scaffold similarity
68.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
62.5%
Applicability domain
In domain
Scaffold similarity
70.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.3%
Applicability domain
Outside domain
Scaffold similarity
45.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
65.3%
Applicability domain
Outside domain
Scaffold similarity
38.9%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
87.9%
Applicability domain
In domain
Scaffold similarity
60.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
95.5%
Applicability domain
Outside domain
Scaffold similarity
49.8%

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
56.9%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
92.6%
Applicability domain
In domain
Scaffold similarity
68.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.