Molecule card · MolClass #155407

CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2OC(C)C(O)C(N)C2O)C=CC=CC=CC=CCCC=CC=CC(C)C(O)C1C)C(O)=O

CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2OC(C)C(O)C(N)C2O)C=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: 155407
InChIKey: ZDFDJJJGIRGMBE-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC1O)C
Standard InChI: InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)
Stored Murcko scaffold: O1[CH]CCCCCCCCCCC[CH]CCCCCC(OC2OCCCC2)C=CC=CC=CC=CCCC=CC=CCCCC1

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: 18; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 12; CDK 2.12 · 2026-11-01
Rotatable bonds: 3; CDK 2.12 · 2026-11-01
Topological polar surface area: 327.45 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 926.097 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.02; 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: 30.9%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 56.2%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 57.1%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 82.8%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 84.3%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 57.2%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

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: 59.1%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

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: 94.7%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

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: 48.3%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 70.9%
Applicability domain: In domain
Scaffold similarity: 61.4%

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: 48.8%

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: 92.6%
Applicability domain: In domain
Scaffold similarity: 56.5%

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: 43.7%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 60.7%
Applicability domain: In domain
Scaffold similarity: 52.0%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.