Structure of molecule 154028

Molecule card · MolClass #154028

[Na+].[O-]C(=O)C(C)(C)Cc1n(Cc2ccc(Cl)cc2)c2ccc(cc2c1SC(C)(C)C)C(C)C

[Na+].[O-]C(=O)C(C)(C)Cc1n(Cc2ccc(Cl)cc2)c2ccc(cc2c1SC(C)(C)C)C(C)C: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID
154028
InChIKey
CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Canonical SMILES
[Na+].O=C([O-])C(C)(C)CC1=C(SC(C)(C)C)C=2C=C(C=CC2N1CC3=CC=C(Cl)C=C3)C(C)C
Standard InChI
InChI=1S/C27H34ClNO2S.Na/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;/h8-14,17H,15-16H2,1-7H3,(H,30,31);/q;+1/p-1
Stored Murcko scaffold
c1ccc(cc1)Cn2ccc3ccccc32

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-10-31
Hydrogen bond donors
0
CDK 2.12 · 2026-10-31
Rotatable bonds
8
CDK 2.12 · 2026-10-31
Topological polar surface area
70.36 Ų
CDK 2.12 · 2026-10-31
Molecular weight
494.066 g/mol
CDK 2.12 · 2026-10-31
XLogP
7.582
CDK 2.12 · 2026-10-31

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
85.5%
Applicability domain
In domain
Scaffold similarity
55.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
99.3%
Applicability domain
In domain
Scaffold similarity
55.2%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
81.8%
Applicability domain
In domain
Scaffold similarity
96.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.8%
Applicability domain
In domain
Scaffold similarity
89.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
59.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
58.6%
Applicability domain
Outside domain
Scaffold similarity
48.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
92.0%
Applicability domain
In domain
Scaffold similarity
51.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
53.4%
Applicability domain
In domain
Scaffold similarity
74.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.9%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
59.6%
Applicability domain
In domain
Scaffold similarity
58.8%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
96.7%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
74.5%
Applicability domain
In domain
Scaffold similarity
65.1%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
71.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
51.0%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
64.5%
Applicability domain
In domain
Scaffold similarity
51.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
90.2%
Applicability domain
In domain
Scaffold similarity
62.2%

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
58.5%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
52.3%
Applicability domain
In domain
Scaffold similarity
58.2%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
50.5%

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
71.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.