Molecule card · MolClass #156172

CCCCCC=CCCC(=O)NC1C(O)C(O)C(CO)OC1Oc1c2Oc3ccc(CC4NC(=O)C(N)c5ccc(O)c(Oc6cc(O)cc(c6)C(NC4=O)C(=O)NC4C(=O)NC6C(=O)NC(C(OC7OC(CO)C(O)C(O)C7NC(C)=O)c7ccc(Oc1cc4c2)c(Cl)c7)C(=O)NC(C(O)=O)c1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1c1cc6ccc1O)c5)cc3Cl

CCCCCC=CCCC(=O)NC1C(O)C(O)C(CO)OC1Oc1c2Oc3ccc(CC4NC(=O)C(N)c5ccc(O)c(Oc6cc(O)…: 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: 156172
InChIKey: YMWQIYMUNZBOOV-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C(N)C5=CC=C(O)C(OC6=CC(O)=CC4=C6)=C5)CC7=CC=C(OC=8C=C3C=C(OC9=CC=C(C=C9Cl)C2OC%10OC(CO)C(O)C(O)C%10NC(=O)C)C8OC%11OC(CO)C(O)C(O)C%11NC(=O)CCC=CCCCCC)C(Cl)=C7)C=%12C=CC(O)=C(C%12)C%13=C(OC%14OC(CO)C(O)C(O)C%14O)C=C(O)C=C%131
Standard InChI: InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)
Stored Murcko scaffold: O1c2cccc(c2)C[CH]NC3[CH]NC([CH]NC4[CH]NC5[CH]NC([CH]NCc6cccc(OC7OCCCC7)c6-c8cccc5c8)C(OC9OCCCC9)c%10ccc(Oc%11cc4cc(Oc%12ccc(cc%12)C3)c%11OC%13OCCCC%13)cc%10)c%14cccc1c%14

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: 37; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 24; CDK 2.12 · 2026-11-02
Rotatable bonds: 21; CDK 2.12 · 2026-11-02
Topological polar surface area: 662.41 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 1877.646 g/mol; CDK 2.12 · 2026-11-02
XLogP: 4.728; 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: 84.1%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.5%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 55.3%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

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: 37.6%

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: 23.6%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-02

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: 42.5%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-11-02

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: 47.5%

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: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.