Molecule card · MolClass #151915

CCC(C)C(OC(C)=O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)C12C)C1(C)C(CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)OC(C)=O

CCC(C)C(OC(C)=O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)C12C)C1(C)C(CC(=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: 151915
InChIKey: NIDUTZAIIODVCH-UHFFFAOYSA-N
Canonical SMILES: O=COC1C(OC(=O)C(OC(=O)C)C(C)CC)C2(C)C(C3=COC=C3)CC(=O)C2(O)C(=C)C1C4(C)C(OC(=O)C)CC(=O)OC(C)(COC(=O)C)C4CC(=O)OC
Standard InChI: InChI=1S/C40H52O17/c1-11-20(2)33(55-24(6)44)36(48)56-35-34(53-19-41)32(21(3)40(49)28(45)14-26(39(35,40)9)25-12-13-51-17-25)38(8)27(15-30(46)50-10)37(7,18-52-22(4)42)57-31(47)16-29(38)54-23(5)43/h12-13,17,19-20,26-27,29,32-35,49H,3,11,14-16,18H2,1-2,4-10H3
Stored Murcko scaffold: o1ccc(c1)C2C[CH]C3[CH]C(CCC32)C4CCO[CH]CC4

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.

CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)C12C)C1(C)C(CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)OC(C)=O#151907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 19; CDK 2.12 · 2026-10-30
Topological polar surface area: 234.54 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 804.832 g/mol; CDK 2.12 · 2026-10-30
XLogP: 2.393; CDK 2.12 · 2026-10-30

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: 85.8%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 57.8%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 60.1%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.3%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-11-02

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: 57.4%

Recorded 2026-11-02

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: 31.5%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 57.9%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-11-02

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: 31.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.4%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-30

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: 39.0%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.