Molecule card · MolClass #155422

COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3c2c1OC

COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)C3=CC(=O)C(SC)=CC=C3c2c1OC: 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: 155422
InChIKey: LEQAKWQJCITZNK-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C2C(=CC=C1SC)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CCC2NC(=O)C
Standard InChI: InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)
Stored Murcko scaffold: O(c1ccc2C3=CC=C[CH]C=C3CCCc2c1)C4OCCCC4

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.

Thiocolchicoside#1739

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 5; CDK 2.12 · 2026-11-01
Rotatable bonds: 8; CDK 2.12 · 2026-11-01
Topological polar surface area: 189.31 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 563.619 g/mol; CDK 2.12 · 2026-11-01
XLogP: 0.495; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.6%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 68.4%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 56.4%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 55.1%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 54.4%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 66.7%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.2%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

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: 44.5%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 67.3%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

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: 51.8%

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: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.