Structure of molecule 25400

Molecule card · MolClass #25400

103189607

103189607: 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
103189607Liver Toxcicity · compound_name
MolClass ID
25400
InChIKey
VHVPQPYKVGDNFY-ZPGVKDDISA-N
Canonical SMILES
CCC(C)N7N=CN(c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)OCC5COC(Cn4cncn4)(O5)c6ccc(cc6Cl)Cl)C7(=O)
Standard InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
Stored Murcko scaffold
n1ncn(c1)-c2ccc(cc2)N3CCN(c4ccc(OCC5OC(OC5)(c6ccccc6)Cn7ncnc7)cc4)CC3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
100.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
705.635 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.709
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 · 103189607