Molecule card · MolClass #155993

CC1CC2(OC(O)C3(C)OC32)OC2CC3(C)C4CCC5C(C)(C)C(CCC65CC46CC(OC(C)=O)C3(C)C12)OC1OCC(O)C(O)C1O

CC1CC2(OC(O)C3(C)OC32)OC2CC3(C)C4CCC5C(C)(C)C(CCC65CC46CC(OC(C)=O)C3(C)C12)OC…: 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: 155993
InChIKey: NEWMWGLPJQHSSQ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1CC23CC43CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC2C6(C)CC7OC8(OC(O)C9(OC89)C)CC(C)C7C16C)C
Standard InChI: InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3
Stored Murcko scaffold: O1CCCCC1OC2CCC34CC54CCC6C7CCC8(OCC9OC98)OC7CC6C5CCC3C2

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: 11; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 4; CDK 2.12 · 2026-11-02
Rotatable bonds: 4; CDK 2.12 · 2026-11-02
Topological polar surface area: 156.67 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 676.835 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.056; 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: 26.3%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 19.2%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 82.6%
Applicability domain: In domain
Scaffold similarity: 69.0%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 70.9%
Applicability domain: In domain
Scaffold similarity: 75.4%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 22.8%

Recorded 2026-11-02

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: 77.3%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.4%
Applicability domain: In domain
Scaffold similarity: 59.2%

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: 27.4%

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: 59.0%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 65.2%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 98.2%
Applicability domain: In domain
Scaffold similarity: 74.9%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: In domain
Scaffold similarity: 52.3%

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: 87.1%
Applicability domain: In domain
Scaffold similarity: 79.0%

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: 52.5%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 69.4%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.