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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

Compounds 3586 Samples 0

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22 results for Pattern / motif query

Cards

Pattern / motif 22 results DB Docking_panel_21

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Global compound selection stays available across the browser. Save selected compounds into analysis sets A / B / C, then use union, intersection or negation in the Analysis selection workbench.

Query interpretation

Pattern registry Vnos: epoxide Epoxide

Select ID 184 DB Docking_panel_21

2D structure

OHD_TbNat_104

ID 184

CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H24O10

MW: 436.41 | LogP: -0.56

TPSA: 166.28

Patterns:

Epoxide

Detail

Select ID 439 DB Docking_panel_21

2D structure

OHD_Leishmania_45

ID 439

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C\c2ccccc2)[C@@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 450 DB Docking_panel_21

2D structure

OHD_TbNat_131

ID 450

CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 452 DB Docking_panel_21

2D structure

OHD_TbNat_132

ID 452

CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O

Formula: C39H50O18

MW: 806.81 | LogP: -0.10

TPSA: 244.80

Patterns:

Epoxide

Detail

Select ID 453 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 453

C[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 749 DB Docking_panel_21

2D structure

TC268

ID 749

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=S)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@]21O[C@@H]1CO

Formula: C50H58N4O12S

MW: 939.10 | LogP: 5.54

TPSA: 222.19

Patterns:

Epoxide

Detail

Select ID 753 DB Docking_panel_21

2D structure

OHD_Leishmania_45

ID 753

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 1981 DB Docking_panel_21

2D structure

TC265

ID 1981

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21O[C@@H]1CO

Formula: C39H61N5O9S

MW: 776.01 | LogP: 2.41

TPSA: 192.37

Patterns:

Epoxide

Detail

Select ID 1998 DB Docking_panel_21

2D structure

OHD_Leishmania_45

ID 1998

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1OC(=O)/C=C/c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 2075 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 2075

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)[C@@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 2340 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 2340

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@@H](C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 2341 DB Docking_panel_21

2D structure

OHD_TbNat_131

ID 2341

CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 2492 DB Docking_panel_21

2D structure

OHD_Leishmania_329

ID 2492

CC1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

Formula: C44H56O6Si

MW: 709.01 | LogP: 6.94

TPSA: 85.36

Patterns:

Epoxide

Detail

Select ID 2791 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 2791

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 2808 DB Docking_panel_21

2D structure

TC268

ID 2808

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=S)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21O[C@@H]1CO

Formula: C50H58N4O12S

MW: 939.10 | LogP: 5.54

TPSA: 222.19

Patterns:

Epoxide

Detail

Select ID 2810 DB Docking_panel_21

2D structure

OHD_TbNat_131

ID 2810

CC(=O)O[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 3047 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 3047

C[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 3299 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 3299

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 3428 DB Docking_panel_21

2D structure

OHD_TbNat_130

ID 3428

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Epoxide

Detail

Select ID 3480 DB Docking_panel_21

2D structure

TC239

ID 3480

C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]3CC[C@]4(O[C@H]4/C=C/C#N)[C@@]3(C)CC[C@@H]12

Formula: C23H31NO2

MW: 353.51 | LogP: 4.53

TPSA: 56.55

Patterns:

Epoxide

Detail

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