Structure of molecule 25187

Molecule card · MolClass #25187

103600468

103600468: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103600468Liver Toxcicity · compound_name
MolClass ID
25187
InChIKey
LRBQNJMCXXYXIU-PPKXGCFTSA-N
Canonical SMILES
Oc1cc(cc(O)c1(O))C(=O)Oc2cc(cc(O)c2(O))C(=O)OCC%11OC(OC(=O)c3cc(O)c(O)c(c3)OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(c5)OC(=O)c6cc(O)c(O)c(O)c6)C(OC(=O)c7cc(O)c(O)c(c7)OC(=O)c8cc(O)c(O)c(O)c8)C%11(OC(=O)c9cc(O)c(O)c(c9)OC(=O)c%10cc(O)c(O)c(O)c%10)
Standard InChI
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
Stored Murcko scaffold
O([CH]c1ccccc1)c2cccc([CH]OCC3OC(O[CH]c4cccc(O[CH]c5ccccc5)c4)C(O[CH]c6cccc(O[CH]c7ccccc7)c6)C(O[CH]c8cccc(O[CH]c9ccccc9)c8)C3O[CH]c%10cccc(O[CH]c%11ccccc%11)c%10)c2

Registry normalization: MIGRATED_RAW. 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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
41
CDK 2.12 · 2026-08-19
Hydrogen bond donors
25
CDK 2.12 · 2026-08-19
Rotatable bonds
31
CDK 2.12 · 2026-08-19
Topological polar surface area
777.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
1701.201 g/mol
CDK 2.12 · 2026-08-19
XLogP
12.399
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Liver Toxcicity

    Dataset #17 · 103600468