Structure of molecule 155398

Molecule card · MolClass #155398

O.O.O.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(O)=O

O.O.O.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(O)=O: 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
155398
InChIKey
RXDALBZNGVATNY-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1N2C(=O)C(NC(=O)C(N)C=3C=CC=CC3)C2SC1(C)C.O.O.O
Standard InChI
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2
Stored Murcko scaffold
S1CCN2[CH]C(N[CH]Cc3ccccc3)C12

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
10
CDK 2.12 · 2026-11-01
Hydrogen bond donors
6
CDK 2.12 · 2026-11-01
Rotatable bonds
5
CDK 2.12 · 2026-11-01
Topological polar surface area
138.03 Ų
CDK 2.12 · 2026-11-01
Molecular weight
403.452 g/mol
CDK 2.12 · 2026-11-01
XLogP
-0.967
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
100.0%
Applicability domain
Outside domain
Scaffold similarity
35.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
85.9%
Applicability domain
Outside domain
Scaffold similarity
43.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
98.7%
Applicability domain
In domain
Scaffold similarity
80.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
70.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
94.1%
Applicability domain
In domain
Scaffold similarity
73.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
68.1%
Applicability domain
Outside domain
Scaffold similarity
41.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
57.9%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
71.6%
Applicability domain
Outside domain
Scaffold similarity
44.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
59.6%
Applicability domain
Outside domain
Scaffold similarity
35.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
88.9%
Applicability domain
Outside domain
Scaffold similarity
42.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

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
36.1%

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
51.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
68.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
71.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
52.6%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
35.6%

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
71.6%

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
31.1%

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
51.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.