Structure of molecule 25373

Molecule card · MolClass #25373

103210577

103210577: 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
103210577Liver Toxcicity · compound_name
MolClass ID
25373
InChIKey
YAYRGNWWLMLWJE-UHFFFAOYSA-L
Canonical SMILES
N[Pt]2(N)(OC(=O)C1(CCC1)C(=O)O2)
Standard InChI
InChI=1S/C6H8O4.2H2N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H2;/q;2*-1;+4/p-2
Stored Murcko scaffold
O1[Pt]O[CH]C2([CH]1)CCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
104.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.233 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.088
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 · 103210577