Structure of molecule 155020

Molecule card · MolClass #155020

COc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1.OC(=O)C=CC(O)=O

COc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1.OC(=O)C=CC(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
155020
InChIKey
IFLZPECPTYCEBR-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C=CC(=O)O.O(C1=CC=C2SC=3C=CC=CC3N(C2=C1)CC(C)CN(C)C)C
Standard InChI
InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold
S1c2ccccc2Nc3ccccc13

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
6
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
115.61 Ų
CDK 2.12 · 2026-11-01
Molecular weight
444.546 g/mol
CDK 2.12 · 2026-11-01
XLogP
4.097
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
43.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
99.3%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
71.8%
Applicability domain
In domain
Scaffold similarity
63.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
64.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
57.1%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.5%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
84.3%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
55.9%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
54.9%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
75.4%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
90.1%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
96.1%
Applicability domain
Outside domain
Scaffold similarity
40.5%

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
62.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
64.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
54.1%
Applicability domain
In domain
Scaffold similarity
64.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
77.6%
Applicability domain
In domain
Scaffold similarity
66.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
95.0%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
78.7%
Applicability domain
Outside domain
Scaffold similarity
41.8%

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
73.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.