Structure of molecule 155831

Molecule card · MolClass #155831

CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1.[Na+]

CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1.[Na+]: 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
155831
InChIKey
HZWLVUKHUSRPCG-UHFFFAOYSA-M
Canonical SMILES
[Na+].O=C([O-])C1=C(COC(=O)C)CSC2N1C(=O)C2NC(=O)CCCC(N)C(=O)O
Standard InChI
InChI=1S/C16H21N3O8S.Na/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+1/p-1
Stored Murcko scaffold
S1CC=CN2[CH]CC12

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
11
CDK 2.12 · 2026-11-01
Hydrogen bond donors
3
CDK 2.12 · 2026-11-01
Rotatable bonds
11
CDK 2.12 · 2026-11-01
Topological polar surface area
204.46 Ų
CDK 2.12 · 2026-11-01
Molecular weight
437.402 g/mol
CDK 2.12 · 2026-11-01
XLogP
-4.186
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
98.7%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.2%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
85.4%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
24.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

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

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
21.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
67.2%
Applicability domain
Outside domain
Scaffold similarity
26.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
81.6%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
59.3%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
17.7%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
18.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
55.1%
Applicability domain
In domain
Scaffold similarity
62.1%

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
22.2%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
65.6%
Applicability domain
Outside domain
Scaffold similarity
22.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
56.2%
Applicability domain
Outside domain
Scaffold similarity
25.5%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
52.6%
Applicability domain
Outside domain
Scaffold similarity
21.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
72.7%
Applicability domain
Outside domain
Scaffold similarity
18.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
25.6%

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
62.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
96.6%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.