Molecule card · MolClass #155756

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+]

CCC(C)C1NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(N…: 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: 155756
InChIKey: LYQBWQQPMNCRCJ-UHFFFAOYSA-I
Canonical SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].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)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)CC)C(C)CC)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(O)C)CCNCS(=O)(=O)[O-])CCCCC(C)C
Standard InChI: InChI=1S/C57H108N16O28S5.5Na/c1-9-33(5)44-55(84)68-38(16-22-59-28-103(90,91)92)48(77)66-41(19-25-62-31-106(99,100)101)53(82)72-46(35(7)74)54(83)63-26-20-42(50(79)65-40(18-24-61-30-105(96,97)98)52(81)70-45(34(6)10-2)56(85)71-44)67-49(78)39(17-23-60-29-104(93,94)95)69-57(86)47(36(8)75)73-51(80)37(15-21-58-27-102(87,88)89)64-43(76)14-12-11-13-32(3)4;;;;;/h32-42,44-47,58-62,74-75H,9-31H2,1-8H3,(H,63,83)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,84)(H,69,86)(H,70,81)(H,71,85)(H,72,82)(H,73,80)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101);;;;;/q;5*+1/p-5
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(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#156566

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 44; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 18; CDK 2.12 · 2026-11-01
Rotatable bonds: 47; CDK 2.12 · 2026-11-01
Topological polar surface area: 748.61 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 1735.8 g/mol; CDK 2.12 · 2026-11-01
XLogP: -5.188; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

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

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.3%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

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

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

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

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 62.1%
Applicability domain: In domain
Scaffold similarity: 65.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

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

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

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

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 65.8%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.6%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 72.9%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-11-02

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: 30.1%

Recorded 2026-11-02

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 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

active

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 60.6%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

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: 48.8%

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: 32.2%

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: 49.4%

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: 98.0%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.