Molecule card · MolClass #155995

CC(CC(=O)C(O)C(C)(C)O)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(CCC54CC35C(O)CC12C)OC1OCC(O)C(O)C1O

CC(CC(=O)C(O)C(C)(C)O)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(CCC54CC35C(O)CC12C)OC1OCC(…: 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: 155995
InChIKey: SUNYLGIAMKNXMN-UHFFFAOYSA-N
Canonical SMILES: O=C(CC(C)C1C(=O)CC2(C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC64CC36C(O)CC12C)C)C(O)C(O)(C)C
Standard InChI: InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3
Stored Murcko scaffold: O1CCCCC1OC2CCC34CC54C(=CCC3C2)C6C[CH]CC6CC5

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: 10; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 6; CDK 2.12 · 2026-11-02
Rotatable bonds: 7; CDK 2.12 · 2026-11-02
Topological polar surface area: 173.98 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 634.799 g/mol; CDK 2.12 · 2026-11-02
XLogP: 1.066; 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.

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: 47.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 87.4%
Applicability domain: In domain
Scaffold similarity: 74.9%

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: 75.4%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 53.0%
Applicability domain: In domain
Scaffold similarity: 66.9%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 82.8%
Applicability domain: In domain
Scaffold similarity: 75.4%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 84.0%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 75.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 80.2%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-11-02

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: 35.3%

Recorded 2026-11-02

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: 60.8%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.5%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 75.9%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 83.5%

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: 76.6%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 96.6%
Applicability domain: In domain
Scaffold similarity: 77.2%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.3%

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: 73.3%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.