Molecule card · MolClass #156537

CCC1=C(C)C2=Cc3n4[Mg]n5c(=CC1=N2)c(C)c1C(=O)C(C(=O)OC)C(C2=NC(=Cc4c(C)c3C=C)C(C)C2CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)=c51

CCC1=C(C)C2=Cc3n4[Mg]n5c(=CC1=N2)c(C)c1C(=O)C(C(=O)OC)C(C2=NC(=Cc4c(C)c3C=C)C…: 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: 156537
InChIKey: ATNHDLDRLWWWCB-UHFFFAOYSA-M
Canonical SMILES: O=C(OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)CCC1C2=NC(=CC3=C(C(C=C)=C4C=C5N=C(C=C6C(=C7C(=O)C(C(=O)OC)C2=C7N6[Mg]N43)C)C(=C5C)CC)C)C1C
Standard InChI: InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1
Stored Murcko scaffold: n1c2C=Cc1cc3cc4[CH]Cc5c6nc(cc7ccc(c2)n7[Mg]n3c45)CC6

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: 7; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-03
Rotatable bonds: 22; CDK 2.12 · 2026-11-03
Topological polar surface area: 105.31 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 893.491 g/mol; CDK 2.12 · 2026-11-03
XLogP: 14.94; CDK 2.12 · 2026-11-03

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: 91.1%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-11-03

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.0%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 76.9%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 65.4%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-11-03

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 87.5%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-11-03

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-11-03

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: 38.6%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 59.7%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.9%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

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: 31.7%

Recorded 2026-11-03

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

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: 63.3%
Applicability domain: Outside domain
Scaffold similarity: 23.4%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.