Molecule card · MolClass #155091

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO: 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: 155091
InChIKey: ZESRJSPZRDMNHY-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C2CCC3C(CCC4(C)C(C(=O)CO)CCC34)C2(C)CC1
Standard InChI: InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C2CCC4CCCC43

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 2; CDK 2.12 · 2026-11-01
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 330.462 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.789; 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: 96.7%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 99.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.4%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 54.2%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 75.4%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

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

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

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

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-11-01

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 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.5%
Applicability domain: In domain
Scaffold similarity: 56.5%

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: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

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: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 67.3%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 98.0%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.7%
Applicability domain: In domain
Scaffold similarity: 100.0%

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: In domain
Scaffold similarity: 92.4%

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: 87.1%
Applicability domain: In domain
Scaffold similarity: 100.0%

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: 97.6%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-11-01

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 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.