Structure of molecule 25208

Molecule card · MolClass #25208

103573454

103573454: 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
103573454Liver Toxcicity · compound_name
MolClass ID
25208
InChIKey
YSGOXYHWZKLANF-AMPAVEGJSA-N
Canonical SMILES
CC(O)C2=C(C)c1cc5[nH]c(cc4nc(cc3[nH]c(cc2(n1))c(C)c3(CCC(=O)O))C(CCC(=O)O)=C4(C))c(C)c5(C(C)O)
Standard InChI
InChI=1S/C34H36N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
Stored Murcko scaffold
n1c2C=Cc1cc3ccc(cc4nc(C=C4)cc5ccc(c2)[nH]5)[nH]3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
6
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
172.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
598.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.527
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 · 103573454