Structure of molecule 155874

Molecule card · MolClass #155874

CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O

CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c…: 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
155874
InChIKey
NIOHNDKHQHVLKA-UHFFFAOYSA-N
Canonical SMILES
O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C.O=C(O)C
Standard InChI
InChI=1S/C30H30O8.C2H4O2/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-2(3)4/h7-12,33-38H,1-6H3;1H3,(H,3,4)
Stored Murcko scaffold
c1ccc2cc(ccc2c1)-c3ccc4ccccc4c3

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
10
CDK 2.12 · 2026-11-01
Hydrogen bond donors
7
CDK 2.12 · 2026-11-01
Rotatable bonds
5
CDK 2.12 · 2026-11-01
Topological polar surface area
192.82 Ų
CDK 2.12 · 2026-11-01
Molecular weight
578.608 g/mol
CDK 2.12 · 2026-11-01
XLogP
8.08
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
74.5%
Applicability domain
In domain
Scaffold similarity
75.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
75.4%
Applicability domain
In domain
Scaffold similarity
72.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
82.3%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
Outside domain
Scaffold similarity
40.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
53.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
72.0%
Applicability domain
Outside domain
Scaffold similarity
38.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
76.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
64.3%
Applicability domain
In domain
Scaffold similarity
88.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
71.8%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
30.4%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
64.6%
Applicability domain
Outside domain
Scaffold similarity
49.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
92.8%
Applicability domain
In domain
Scaffold similarity
53.4%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.7%
Applicability domain
In domain
Scaffold similarity
53.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
81.9%
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
57.3%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
57.1%
Applicability domain
In domain
Scaffold similarity
62.2%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
69.3%

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
50.1%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
70.4%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.