Molecule card · MolClass #156434

CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC34C)C(=O)OC3OCC(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O

CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC34C)C(=O)OC3OCC(O)C(O)C3…: 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: 156434
InChIKey: PLKRAHMPROXVOQ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OCC(O)C(O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4O
Standard InChI: InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3
Stored Murcko scaffold: O([CH]C12CCCCC2C3=CCC4C(CCC5CC(OC6OCC(OC7OCCCC7)CC6)CCC54)C3CC1)C8OCCCC8OC9OCC(OC%10OCCCC%10)CC9

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: 25; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 14; CDK 2.12 · 2026-11-02
Rotatable bonds: 12; CDK 2.12 · 2026-11-02
Topological polar surface area: 392.59 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 1191.354 g/mol; CDK 2.12 · 2026-11-02
XLogP: 2.896; 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: 82.6%
Applicability domain: In domain
Scaffold similarity: 64.8%

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: 70.6%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.7%
Applicability domain: In domain
Scaffold similarity: 67.2%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 64.5%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 95.9%
Applicability domain: In domain
Scaffold similarity: 64.0%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: In domain
Scaffold similarity: 71.9%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 90.5%
Applicability domain: In domain
Scaffold similarity: 76.0%

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: In domain
Scaffold similarity: 67.1%

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: 48.9%

Recorded 2026-11-03

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: 60.0%

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: 37.7%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.8%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

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: 71.6%

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: 34.6%

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: 54.9%

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: 81.0%
Applicability domain: In domain
Scaffold similarity: 67.2%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.