Molecule card · MolClass #155628

CC(C)=CCCC1(C)Oc2c(C=C1)c(OC(C)=O)c(CC=C(C)C)c1OC34C5CC(C=C3C(=O)c12)C(=O)C4(CC=C(C)C(O)=O)OC5(C)C

CC(C)=CCCC1(C)Oc2c(C=C1)c(OC(C)=O)c(CC=C(C)C)c1OC34C5CC(C=C3C(=O)c12)C(=O)C4(…: 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: 155628
InChIKey: RIFZOYVQOFHOCS-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C6OC(C=CC6=C(OC(=O)C)C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C
Standard InChI: InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(46-24(6)41)26(13-12-22(3)4)34-30(33(27)47-38)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)
Stored Murcko scaffold: O1c2c(ccc3OC45C([CH]c32)=CC6[CH]C5OCC4C6)C=CC1

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: 6; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 10; CDK 2.12 · 2026-11-01
Topological polar surface area: 125.43 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 670.789 g/mol; CDK 2.12 · 2026-11-01
XLogP: 5.514; 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: 91.6%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 52.9%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.9%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 77.7%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.5%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

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: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

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: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

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: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 57.2%

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: Outside domain
Scaffold similarity: 48.7%

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: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 28.8%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.