Molecule card · MolClass #155443

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(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: 155443
InChIKey: WLOHNSSYAXHWNR-UHFFFAOYSA-N
Canonical SMILES: O=C1OC(CC)C(O)(C)C2OC(NC(C(C)CC(O)(C)C(OC3OC(C)CC(N(C)C)C3O)C(C)C(OC4OC(C)C(O)C(OC)(C)C4)C1C)C2C)COCCOC
Standard InChI: InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3
Stored Murcko scaffold: O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCCC4NCOC(CC1)C4

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.

Dirithromycin#1772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 5; CDK 2.12 · 2026-11-01
Rotatable bonds: 12; CDK 2.12 · 2026-11-01
Topological polar surface area: 196.33 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 835.075 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.555; 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: 98.7%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 82.7%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 77.5%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-11-02

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: 34.1%

Recorded 2026-11-02

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: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.3%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-11-02

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: 26.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 22.2%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.7%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-11-01

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 71.4%
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: 96.2%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

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: 39.9%

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: 96.6%
Applicability domain: In domain
Scaffold similarity: 62.5%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.