Molecule card · MolClass #156256

CC1CCC2(OC1)OC1CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C1C2C

CC1CCC2(OC1)OC1CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C1C2C: 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: 156256
InChIKey: CIBAPVLFORANSS-UHFFFAOYSA-N
Canonical SMILES: O=C1CCC2(C)C(C1)CCC3C2CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54
Standard InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3
Stored Murcko scaffold: O1CCCCC12OC3CC4C5CCC6C[CH]CCC6C5CCC4C3C2

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: 3; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 0; CDK 2.12 · 2026-11-02
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 414.622 g/mol; CDK 2.12 · 2026-11-02
XLogP: 6.897; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: Outside domain
Scaffold similarity: 23.0%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 67.0%
Applicability domain: In domain
Scaffold similarity: 82.2%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 90.8%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.7%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 68.8%
Applicability domain: In domain
Scaffold similarity: 69.2%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.9%

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: 27.3%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 68.4%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.5%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

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: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

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: 59.7%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 72.8%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 88.4%
Applicability domain: In domain
Scaffold similarity: 77.4%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 94.4%
Applicability domain: In domain
Scaffold similarity: 59.4%

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: 83.8%
Applicability domain: In domain
Scaffold similarity: 81.9%

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: 97.6%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 64.6%
Applicability domain: In domain
Scaffold similarity: 68.0%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.