Molecule card · MolClass #156566

CCC(C)C1NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(NC1=O)C(C)CC)C(C)O)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)CCCCC(C)C)C(C)O.OS(O)(=O)=O.OS(O)(=O)=O

CCC(C)C1NC(=O)C(CCN)NC(=O)C(CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(NC1=O)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: 156566
InChIKey: GQOWKFKFLXZQFI-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC1)C(O)C)CCN)CCN)C(C)CC)C(C)CC)CCN)CCN)C(O)C)CCN)CCCCC(C)C.O=S(=O)(O)O.O=S(=O)(O)O
Standard InChI: InChI=1S/C52H98N16O13.2H2O4S/c1-9-28(5)39-50(79)63-33(16-22-54)43(72)60-36(19-25-57)48(77)67-41(30(7)69)49(78)58-26-20-37(45(74)61-35(18-24-56)47(76)65-40(29(6)10-2)51(80)66-39)62-44(73)34(17-23-55)64-52(81)42(31(8)70)68-46(75)32(15-21-53)59-38(71)14-12-11-13-27(3)4;2*1-5(2,3)4/h27-37,39-42,69-70H,9-26,53-57H2,1-8H3,(H,58,78)(H,59,71)(H,60,72)(H,61,74)(H,62,73)(H,63,79)(H,64,81)(H,65,76)(H,66,80)(H,67,77)(H,68,75);2*(H2,1,2,3,4)
Stored Murcko scaffold: [CH]1NC[CH]NC[CH]NC[CH]NCCC[CH]NC[CH]NC[CH]NC1

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.

CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)CC)NC1=O.[Na+].[Na+].[Na+].[Na+].[Na+]#155756

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 37; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 22; CDK 2.12 · 2026-11-03
Rotatable bonds: 32; CDK 2.12 · 2026-11-03
Topological polar surface area: 656.62 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 1351.595 g/mol; CDK 2.12 · 2026-11-03
XLogP: -3.316; 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: 94.4%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-11-03

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 99.6%
Applicability domain: In domain
Scaffold similarity: 66.8%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 67.4%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 82.0%
Applicability domain: In domain
Scaffold similarity: 65.1%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 53.6%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin-

Model confidence: 84.3%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-11-03

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: 48.8%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 90.7%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

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: 49.4%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 77.0%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.4%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

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: 91.9%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

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: 37.7%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 59.1%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.