Molecule card · MolClass #155835

CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C

CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C: 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: 155835
InChIKey: PESKGJQREUXSRR-UHFFFAOYSA-N
Canonical SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32
Standard InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C4CCCC4CCC23

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.

58-19-5#3013
79243-67-7#6985
58-19-5#9031
49646721#31651
49647652#33481
85149160#34005
26719703#39512

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 5; CDK 2.12 · 2026-11-01
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 386.655 g/mol; CDK 2.12 · 2026-11-01
XLogP: 11.374; 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

active

Model confidence: 64.0%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

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

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.9%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 65.5%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

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

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-11-02

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 2026-11-02

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: 100.0%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 72.8%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

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: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-11-02

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: 90.0%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 84.1%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.6%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 80.6%

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: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

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: 95.0%

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: 79.7%
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.