Molecule card · MolClass #156154

CC(C)CCCC(C)CCCC(C)CCCC(C)=CCc1c(C)c(=O)c2ccccc2c1=O

CC(C)CCCC(C)CCCC(C)CCCC(C)=CCc1c(C)c(=O)c2ccccc2c1=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: 156154
InChIKey: MBWXNTAXLNYFJB-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Standard InChI: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
Stored Murcko scaffold: c1ccc2ccccc2c1

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: 2; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 14; CDK 2.12 · 2026-11-02
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 450.697 g/mol; CDK 2.12 · 2026-11-02
XLogP: 11.491; 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: 51.9%
Applicability domain: In domain
Scaffold similarity: 66.8%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 82.6%
Applicability domain: In domain
Scaffold similarity: 75.4%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 73.0%
Applicability domain: In domain
Scaffold similarity: 67.4%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 55.3%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 62.2%
Applicability domain: In domain
Scaffold similarity: 63.8%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 87.7%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 69.4%
Applicability domain: In domain
Scaffold similarity: 53.5%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 84.3%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.8%
Applicability domain: In domain
Scaffold similarity: 84.3%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: In domain
Scaffold similarity: 66.0%

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: 97.5%
Applicability domain: In domain
Scaffold similarity: 52.0%

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: 66.0%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 86.9%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 65.7%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 51.1%
Applicability domain: In domain
Scaffold similarity: 53.6%

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: 66.5%

Recorded 2026-11-02

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: 73.5%

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: In domain
Scaffold similarity: 80.5%

Recorded 2026-11-02

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 66.0%

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: 75.7%
Applicability domain: In domain
Scaffold similarity: 63.8%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.