Molecule card · MolClass #155521

CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2

CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=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: 155521
InChIKey: BUVRFGBECZFCRL-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)CC1C2(C)CC3(O)C(O)(C(OC(=O)C(C)C)C45OC6(OC75CC(=O)OC(C8=COC=C8)C7(C)CC(OC(=O)C(C)CC)C4(O6)C13C)C)C2OC(=O)C9(OC9C)C
Standard InChI: InChI=1S/C43H56O17/c1-12-21(4)30(47)53-25-16-35(7)28(23-13-14-52-18-23)54-27(45)17-40(35)43-32(55-29(46)20(2)3)41(50)31(56-33(48)36(8)22(5)57-36)34(6)19-39(41,49)37(9,24(34)15-26(44)51-11)42(25,43)59-38(10,58-40)60-43/h13-14,18,20-22,24-25,28,31-32,49-50H,12,15-17,19H2,1-11H3
Stored Murcko scaffold: o1ccc(c1)C2O[CH]CC34OC5OC6(CCC23)C7CC8CC7C(CC46O5)C8O[CH]C9OC9

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: 16; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 14; CDK 2.12 · 2026-11-01
Topological polar surface area: 225.32 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 844.896 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.88; 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

inactive

Model confidence: 82.6%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 22.3%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 56.8%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.3%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 79.4%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

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: 51.3%

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: 31.4%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 51.9%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

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: 24.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.4%
Applicability domain: Outside domain
Scaffold similarity: 23.0%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 22.8%

Recorded 2026-11-01

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: 76.5%

Recorded 2026-11-01

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: 32.2%

Recorded 2026-11-01

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: 39.2%

Recorded 2026-11-01

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: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.