Molecule card · MolClass #156015

CC(C)(O)C1CCC(C)(O1)C1C(O)CC2(C)C3CC(OC4OC(CO)C(O)C(O)C4O)C4C(C)(C)C(CCC54CC35CCC12C)OC1OCC(O)C(O)C1O

CC(C)(O)C1CCC(C)(O1)C1C(O)CC2(C)C3CC(OC4OC(CO)C(O)C(O)C4O)C4C(C)(C)C(CCC54CC3…: 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: 156015
InChIKey: QMNWISYXSJWHRY-UHFFFAOYSA-N
Canonical SMILES: OCC1OC(OC2CC3C4(C)CC(O)C(C5(OC(CC5)C(O)(C)C)C)C4(C)CCC63CC76CCC(OC8OCC(O)C(O)C8O)C(C)(C)C27)C(O)C(O)C1O
Standard InChI: InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3
Stored Murcko scaffold: O1CCCCC1OC2CCC34CC54CCC6C(CCC6C5CC(OC7OCCCC7)C3C2)C8OCCC8

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: 14; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 9; CDK 2.12 · 2026-11-02
Rotatable bonds: 7; CDK 2.12 · 2026-11-02
Topological polar surface area: 228.22 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 784.972 g/mol; CDK 2.12 · 2026-11-02
XLogP: 3.326; 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: 85.0%
Applicability domain: In domain
Scaffold similarity: 80.7%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 89.6%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 73.8%
Applicability domain: In domain
Scaffold similarity: 71.9%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 69.5%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 80.2%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 56.0%
Applicability domain: In domain
Scaffold similarity: 73.6%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 89.2%
Applicability domain: In domain
Scaffold similarity: 77.4%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 88.4%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-11-03

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: 60.5%

Recorded 2026-11-03

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: 68.8%

Recorded 2026-11-03

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: 33.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 22.8%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 72.4%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 68.3%

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: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

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: 61.1%

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: 85.1%
Applicability domain: In domain
Scaffold similarity: 81.5%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.