Structure of molecule 25088

Molecule card · MolClass #25088

104247041

104247041: 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
104247041Liver Toxcicity · compound_name
MolClass ID
25088
InChIKey
VIABIDFODSKCDL-KQSSXJRRSA-N
Canonical SMILES
CC(O)C(NC(=O)N(C)c3ncnc1c3(ncn1C2OC(COP(=O)(O)O)C(O)C2(O)))C(=O)O
Standard InChI
InChI=1S/C16H23N6O11P/c1-6(23)8(15(26)27)20-16(28)21(2)12-9-13(18-4-17-12)22(5-19-9)14-11(25)10(24)7(33-14)3-32-34(29,30)31/h4-8,10-11,14,23-25H,3H2,1-2H3,(H,20,28)(H,26,27)(H2,29,30,31)/t6-,7-,8+,10-,11-,14-/m1/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OCCC3)c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
16
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
259.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
506.362 g/mol
CDK 2.12 · 2026-08-19
XLogP
-6.152
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 · 104247041