Structure of molecule 155807

Molecule card · MolClass #155807

CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O

CC(CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O: 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
155807
InChIKey
ZEEPCWVFSHMOPI-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C(O)C(O)C(=O)O.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(C)CN(C)C
Standard InChI
InChI=1S/C18H22N2S.C4H6O6/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
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
8
CDK 2.12 · 2026-11-01
Hydrogen bond donors
4
CDK 2.12 · 2026-11-01
Rotatable bonds
7
CDK 2.12 · 2026-11-01
Topological polar surface area
146.84 Ų
CDK 2.12 · 2026-11-01
Molecular weight
448.534 g/mol
CDK 2.12 · 2026-11-01
XLogP
2.36
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

active

Model confidence
61.5%
Applicability domain
In domain
Scaffold similarity
63.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.9%
Applicability domain
In domain
Scaffold similarity
64.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
61.9%
Applicability domain
In domain
Scaffold similarity
62.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
64.1%
Applicability domain
In domain
Scaffold similarity
51.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
82.5%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
76.0%
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
92.0%
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
64.5%
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
99.8%
Applicability domain
In domain
Scaffold similarity
66.2%

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
41.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
73.4%

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
43.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.0%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

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

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
54.4%
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
71.4%
Applicability domain
In domain
Scaffold similarity
62.0%

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

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
93.2%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.