Molecule card · MolClass #156110

COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c1n5C=CC(C)=Cc5nc1c4c3C2=O

COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 156110
InChIKey: NZCRJKRKKOLAOJ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(C)C(OC)C=COC2(OC3=C(C2=O)C=4C=5N=C6C=C(C=CN6C5C(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4C(O)=C3C)C)C)C
Standard InChI: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)
Stored Murcko scaffold: n1c2C=CC=Cn2c3c1c4c5ccc6OC(OC=CCCCCCCCCC=CC=C[CH]Nc3c5)[CH]c64

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: 12; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 5; CDK 2.12 · 2026-11-02
Rotatable bonds: 3; CDK 2.12 · 2026-11-02
Topological polar surface area: 198.9 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 785.88 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.767; 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

inactive

Model confidence: 82.6%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.8%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.9%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 55.6%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 59.9%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-11-03

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: 28.5%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 22.4%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-11-03

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: 27.8%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

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: 97.7%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

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: Outside domain
Scaffold similarity: 30.2%

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: 84.9%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.