Molecule card · MolClass #153584

CCC(C1OC(C(C)CC1C)C(C)C(O)C(C)C(=O)C(CC)C1OC2(OC3(CCC(C)(O3)C3CCC(O)(CC)C(C)O3)C(O)C=C2)C(C)CC1C)C(O)=O

CCC(C1OC(C(C)CC1C)C(C)C(O)C(C)C(=O)C(CC)C1OC2(OC3(CCC(C)(O3)C3CCC(O)(CC)C(C)O…: 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: 153584
InChIKey: VHKXXVVRRDYCIK-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C(CC)C1OC(C(C)CC1C)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C
Standard InChI: InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)
Stored Murcko scaffold: O1CCCCC1CCC[CH]CC2OC3(OC4(OC(CC4)C5OCCCC5)CC=C3)CCC2

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: 11; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 4; CDK 2.12 · 2026-10-31
Rotatable bonds: 12; CDK 2.12 · 2026-10-31
Topological polar surface area: 161.21 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 765.027 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.407; CDK 2.12 · 2026-10-31

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

active

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 69.0%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.4%
Applicability domain: In domain
Scaffold similarity: 57.2%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 33.8%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 83.0%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 70.6%

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: In domain
Scaffold similarity: 51.8%

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: 44.1%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.2%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 61.4%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-10-31

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: 60.2%

Recorded 2026-10-31

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: 30.7%

Recorded 2026-10-31

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: 50.2%

Recorded 2026-10-31

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 50.9%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.