Structure of molecule 155972

Molecule card · MolClass #155972

CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C

CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)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
155972
InChIKey
ALKTVPFKDYZFGA-UHFFFAOYSA-N
Canonical SMILES
O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)CC(C)C)C(OC(=O)C)C32
Standard InChI
InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3
Stored Murcko scaffold
O1[CH]C=Cc2ccc3OCCCc3c12

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
5
CDK 2.12 · 2026-11-02
Hydrogen bond donors
0
CDK 2.12 · 2026-11-02
Rotatable bonds
6
CDK 2.12 · 2026-11-02
Topological polar surface area
88.13 Ų
CDK 2.12 · 2026-11-02
Molecular weight
388.412 g/mol
CDK 2.12 · 2026-11-02
XLogP
3.786
CDK 2.12 · 2026-11-02

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
69.9%
Applicability domain
In domain
Scaffold similarity
77.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.3%
Applicability domain
In domain
Scaffold similarity
88.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
67.5%
Applicability domain
In domain
Scaffold similarity
51.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
70.0%
Applicability domain
Outside domain
Scaffold similarity
50.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
63.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
73.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
50.1%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
80.0%
Applicability domain
In domain
Scaffold similarity
58.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.6%
Applicability domain
In domain
Scaffold similarity
60.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
36.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
94.6%
Applicability domain
In domain
Scaffold similarity
51.8%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
50.8%
Applicability domain
In domain
Scaffold similarity
50.5%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
59.6%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
80.0%
Applicability domain
In domain
Scaffold similarity
63.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
51.3%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.8%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.1%
Applicability domain
In domain
Scaffold similarity
53.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.