Molecule card · MolClass #155319

COC1CC(OC(C)C1OC(C)=O)OC1C(C)C(OC2OC(C)CC(C2OC(C)=O)N(C)C)C(C)CC2(CO2)C(=O)C(C)C(OC(C)=O)C(C)C(C)OC(=O)C1C

COC1CC(OC(C)C1OC(C)=O)OC1C(C)C(OC2OC(C)CC(C2OC(C)=O)N(C)C)C(C)CC2(CO2)C(=O)C(…: 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: 155319
InChIKey: LQCLVBQBTUVCEQ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(OC(OC2C(C(=O)OC(C)C(C)C(OC(=O)C)C(C(=O)C3(OC3)CC(C)C(OC4OC(C)CC(N(C)C)C4OC(=O)C)C2C)C)C)CC1OC)C)C
Standard InChI: InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3
Stored Murcko scaffold: O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCC4(OC4)[CH]CCCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 12; CDK 2.12 · 2026-11-01
Topological polar surface area: 184.19 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 813.97 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.916; 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: 96.2%
Applicability domain: In domain
Scaffold similarity: 81.7%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.3%
Applicability domain: In domain
Scaffold similarity: 80.4%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 70.9%
Applicability domain: In domain
Scaffold similarity: 83.7%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 65.3%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.9%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: In domain
Scaffold similarity: 69.8%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 84.9%
Applicability domain: In domain
Scaffold similarity: 74.7%

Recorded 2026-11-01

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: 49.7%

Recorded 2026-11-01

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: In domain
Scaffold similarity: 59.7%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.5%
Applicability domain: In domain
Scaffold similarity: 64.5%

Recorded 2026-11-01

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: 28.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 20.7%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 25.0%

Recorded 2026-11-01

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: 69.2%

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: 78.7%
Applicability domain: Outside domain
Scaffold similarity: 27.4%

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: 62.3%

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: 83.7%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.