Molecule card · MolClass #155403

CC1CCC2(NC1)OC1CC3C4CCC5CC(CCC5(C)C4CCC3(C)C1C2C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

CC1CCC2(NC1)OC1CC3C4CCC5CC(CCC5(C)C4CCC3(C)C1C2C)OC1OC(CO)C(OC2OC(CO)C(O)C(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: 155403
InChIKey: REJLGAUYTKNVJM-UHFFFAOYSA-N
Canonical SMILES: OCC1OC(OC2C(OC(CO)C(O)C2OC3OCC(O)C(O)C3O)OC4C(O)C(O)C(OC5CCC6(C)C(CCC7C6CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C5)OC4CO)C(O)C(O)C1O
Standard InChI: InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3
Stored Murcko scaffold: O1CCCCC1OC2CCOC(OC3COC(OC4CCC5C(CCC6C5CCC7C8CC9(OC8CC67)NCCCC9)C4)CC3)C2OC%10OCCCC%10

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.

3616497#12109

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 22; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 13; CDK 2.12 · 2026-11-01
Rotatable bonds: 11; CDK 2.12 · 2026-11-01
Topological polar surface area: 337.86 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 1034.19 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.205; 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.

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: 26.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 22.6%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 82.7%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 82.8%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.3%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-11-01

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: 63.8%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

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: 90.7%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

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: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 94.8%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.2%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

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: 90.5%
Applicability domain: In domain
Scaffold similarity: 59.7%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.