Structure of molecule 25436

Molecule card · MolClass #25436

103171902

103171902: 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
103171902Liver Toxcicity · compound_name
MolClass ID
25436
InChIKey
APKFDSVGJQXUKY-INPOYWNPSA-N
Canonical SMILES
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1(O))CC(O)C2(C(=O)O))OC3OC(C)C(O)C(N)C3(O)
Standard InChI
InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1
Stored Murcko scaffold
O1[CH]CCCCCCCCCCCC2OC(CCC2)CC(OC3OCCCC3)C=CC=CC=CC=CC=CC=CC=CCCCC1

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
18
CDK 2.12 · 2026-08-19
Hydrogen bond donors
12
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
319.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
924.081 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.068
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Liver Toxcicity

    Dataset #17 · 103171902