Structure of molecule 154945

Molecule card · MolClass #154945

CC(C)(C)c1ccc(cc1)c1nnc(S)n1c1cccc(c1)C(F)(F)F

CC(C)(C)c1ccc(cc1)c1nnc(S)n1c1cccc(c1)C(F)(F)F: 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
154945
InChIKey
BKYNVRSVBTXYKH-UHFFFAOYSA-N
Canonical SMILES
FC(F)(F)C=1C=CC=C(C1)N2C(S)=NN=C2C=3C=CC(=CC3)C(C)(C)C
Standard InChI
InChI=1S/C19H18F3N3S/c1-18(2,3)13-9-7-12(8-10-13)16-23-24-17(26)25(16)15-6-4-5-14(11-15)19(20,21)22/h4-11H,1-3H3,(H,24,26)
Stored Murcko scaffold
n1nc(-c2ccccc2)n(c1)-c3ccccc3

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
0
CDK 2.12 · 2026-11-01
Rotatable bonds
4
CDK 2.12 · 2026-11-01
Topological polar surface area
69.51 Ų
CDK 2.12 · 2026-11-01
Molecular weight
377.428 g/mol
CDK 2.12 · 2026-11-01
XLogP
8.002
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

active

Model confidence
92.8%
Applicability domain
In domain
Scaffold similarity
58.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
89.4%
Applicability domain
In domain
Scaffold similarity
58.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
93.0%
Applicability domain
In domain
Scaffold similarity
61.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.5%
Applicability domain
In domain
Scaffold similarity
72.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
68.5%
Applicability domain
Outside domain
Scaffold similarity
41.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
76.9%
Applicability domain
Outside domain
Scaffold similarity
46.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
81.6%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
79.2%
Applicability domain
Outside domain
Scaffold similarity
33.9%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
27.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
21.5%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
90.5%
Applicability domain
In domain
Scaffold similarity
51.1%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
36.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
77.8%
Applicability domain
Outside domain
Scaffold similarity
28.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
72.0%
Applicability domain
Outside domain
Scaffold similarity
35.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
93.2%
Applicability domain
Outside domain
Scaffold similarity
35.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
93.5%
Applicability domain
Outside domain
Scaffold similarity
34.1%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
75.7%
Applicability domain
Outside domain
Scaffold similarity
29.3%

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
Outside domain
Scaffold similarity
20.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
61.9%
Applicability domain
Outside domain
Scaffold similarity
35.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.