Molecule card · MolClass #155843

CC1(C(=O)O)CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(OC5OC(C(=O)O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(O)C5O)CCC34C)C2C1

CC1(C(=O)O)CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)(C)C(OC5OC(C(=O)O)C(OC6OC(C(=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: 155843
InChIKey: XIERBHJSURBWRC-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2C(=O)O)OC3CCC4(C)C5C(=O)C=C6C(CCC7(C)CCC(C(=O)O)(C)CC67)C5(C)CCC4C3(C)C)C(O)C(O)C1O
Standard InChI: InChI=1S/C41H60O16/c1-37(2)21-8-11-40(5)18-7-10-38(3)13-14-39(4,36(52)53)16-19(38)17(18)15-20(42)31(40)41(21,6)12-9-22(37)54-34-27(47)25(45)28(30(57-34)33(50)51)55-35-26(46)23(43)24(44)29(56-35)32(48)49/h15,18-19,21-31,34-35,43-47H,7-14,16H2,1-6H3,(H,48,49)(H,50,51)(H,52,53)
Stored Murcko scaffold: O1CCCCC1OC2COC(OC3CCC4C(CCC5C6C(=C[CH]C54)C7CCCCC7CC6)C3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 8; CDK 2.12 · 2026-11-01
Rotatable bonds: 7; CDK 2.12 · 2026-11-01
Topological polar surface area: 267.04 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 808.907 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.573; 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: 94.7%
Applicability domain: In domain
Scaffold similarity: 68.0%

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: 73.2%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.7%
Applicability domain: In domain
Scaffold similarity: 73.2%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 70.8%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 54.7%
Applicability domain: In domain
Scaffold similarity: 60.5%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 76.4%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 99.7%
Applicability domain: In domain
Scaffold similarity: 82.0%

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: 73.2%

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: 82.0%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 72.2%
Applicability domain: In domain
Scaffold similarity: 63.0%

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: 40.0%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 83.1%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-11-01

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: 73.6%

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: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

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: In domain
Scaffold similarity: 57.8%

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: In domain
Scaffold similarity: 72.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.