Molecule card · MolClass #156206

CC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC21C

CC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC21C: 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: 156206
InChIKey: AHWOEMBXZXGDBQ-UHFFFAOYSA-N
Canonical SMILES: O=C1CCC2(C)C3C(=CCC2C1)C4CCC(C(C=CC(C)C(C)C)C)C4(C)CC3
Standard InChI: InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3
Stored Murcko scaffold: C1=C2C3CCCC3CCC2C4CC[CH]CC4C1

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.

17504674#50672

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 4; CDK 2.12 · 2026-11-02
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 396.649 g/mol; CDK 2.12 · 2026-11-02
XLogP: 10.283; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 64.0%
Applicability domain: In domain
Scaffold similarity: 99.4%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.6%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.6%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 90.2%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 65.5%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.4%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 67.3%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 84.0%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 87.6%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 93.9%
Applicability domain: In domain
Scaffold similarity: 92.4%

Recorded 2026-11-03

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: 55.4%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.4%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 83.7%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.8%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 52.6%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 91.8%

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: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

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: 100.0%

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: 81.8%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.