Structure of molecule 154950

Molecule card · MolClass #154950

CC(C)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(F)(F)F)cc1

CC(C)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(F)(F)F)cc1: 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
154950
InChIKey
DMNZLROAKJDWSG-UHFFFAOYSA-N
Canonical SMILES
O=C(NC(=S)NC1=CC=C(C=C1)C(C)C)C2=CC=C(C=C2)C(F)(F)F
Standard InChI
InChI=1S/C18H17F3N2OS/c1-11(2)12-5-9-15(10-6-12)22-17(25)23-16(24)13-3-7-14(8-4-13)18(19,20)21/h3-11H,1-2H3,(H2,22,23,24,25)
Stored Murcko scaffold
c1ccc(cc1)[CH]N[CH]Nc2ccccc2

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 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
7
CDK 2.12 · 2026-11-01
Topological polar surface area
73.22 Ų
CDK 2.12 · 2026-11-01
Molecular weight
366.402 g/mol
CDK 2.12 · 2026-11-01
XLogP
5.775
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
88.8%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
62.6%
Applicability domain
In domain
Scaffold similarity
80.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
99.6%
Applicability domain
In domain
Scaffold similarity
95.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
96.2%
Applicability domain
In domain
Scaffold similarity
74.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.7%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
65.3%
Applicability domain
In domain
Scaffold similarity
64.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
53.0%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
66.6%
Applicability domain
In domain
Scaffold similarity
87.7%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
47.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
95.5%
Applicability domain
In domain
Scaffold similarity
51.2%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
59.3%

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
58.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
82.5%
Applicability domain
Outside domain
Scaffold similarity
38.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
57.0%
Applicability domain
In domain
Scaffold similarity
60.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
85.8%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.1%
Applicability domain
In domain
Scaffold similarity
63.4%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
55.2%
Applicability domain
In domain
Scaffold similarity
64.2%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.