Molecule card · MolClass #155999

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC21CCC(=C)CO2

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC21CCC(=C)CO2: 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: 155999
InChIKey: ALTRINCJVPIQNK-UHFFFAOYSA-N
Canonical SMILES: OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(=C)CC6)C(C)C54)C2(C)C(O)C1
Standard InChI: InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3
Stored Murcko scaffold: O1C[CH]CCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

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: 4; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-02
Rotatable bonds: 0; CDK 2.12 · 2026-11-02
Topological polar surface area: 58.92 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 428.605 g/mol; CDK 2.12 · 2026-11-02
XLogP: 3.661; 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: 94.0%
Applicability domain: Outside domain
Scaffold similarity: 46.4%

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: 33.9%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 73.8%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 74.4%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 59.4%
Applicability domain: In domain
Scaffold similarity: 68.1%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 78.7%
Applicability domain: In domain
Scaffold similarity: 74.5%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.7%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 66.6%

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: 30.3%

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: 74.1%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 78.2%
Applicability domain: In domain
Scaffold similarity: 50.0%

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: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

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: 58.4%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 50.5%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 74.5%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 94.9%
Applicability domain: In domain
Scaffold similarity: 83.1%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.7%
Applicability domain: In domain
Scaffold similarity: 76.1%

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: 81.0%
Applicability domain: In domain
Scaffold similarity: 77.6%

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: 60.6%
Applicability domain: In domain
Scaffold similarity: 59.2%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 53.7%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.