Structure of molecule 156074

Molecule card · MolClass #156074

CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O

CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=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
156074
InChIKey
BPRHUIZQVSMCRT-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CC(O)CC(O)C=CC=1C(=NC(=NC1C(C)C)N(C)S(=O)(=O)C)C=2C=CC(F)=CC2
Standard InChI
InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)
Stored Murcko scaffold
n1cnc(cc1)-c2ccccc2

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
3
CDK 2.12 · 2026-11-02
Rotatable bonds
10
CDK 2.12 · 2026-11-02
Topological polar surface area
149.3 Ų
CDK 2.12 · 2026-11-02
Molecular weight
481.54 g/mol
CDK 2.12 · 2026-11-02
XLogP
2.431
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
76.6%
Applicability domain
In domain
Scaffold similarity
75.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
82.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
62.4%
Applicability domain
In domain
Scaffold similarity
56.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
58.6%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
52.1%
Applicability domain
In domain
Scaffold similarity
56.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
85.0%
Applicability domain
Outside domain
Scaffold similarity
36.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
54.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
54.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.3%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
30.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.1%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
46.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.6%
Applicability domain
In domain
Scaffold similarity
50.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
53.2%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
75.5%
Applicability domain
In domain
Scaffold similarity
68.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
88.7%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
54.3%
Applicability domain
Outside domain
Scaffold similarity
42.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.