Molecule card · MolClass #156408

CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C54O)O2)C=CC1C

CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(OC5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C4C…: 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: 156408
InChIKey: RRZXIRBKKLTSOM-UHFFFAOYSA-N
Canonical SMILES: O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C
Standard InChI: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3
Stored Murcko scaffold: O1[CH]C2C=CCC3OCC(=CC=CCC(OC4OCC(OC5OCCCC5)CC4)C=CCC6OC7(OCCC=C7)CC1C6)C32

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.

Avermectin B1#1285
3046211#16452
57264400#26324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-02
Rotatable bonds: 8; CDK 2.12 · 2026-11-02
Topological polar surface area: 170.06 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 873.079 g/mol; CDK 2.12 · 2026-11-02
XLogP: 2.278; 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

active

Model confidence: 54.3%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.5%
Applicability domain: In domain
Scaffold similarity: 61.4%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 55.5%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 90.2%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 65.7%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

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: 25.9%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 23.1%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-11-02

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: 60.3%

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: 28.6%

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: 50.7%

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: 84.2%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.