Structure of molecule 25183

Molecule card · MolClass #25183

103613063

103613063: 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
103613063Liver Toxcicity · compound_name
MolClass ID
25183
InChIKey
ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Canonical SMILES
CCOC(=O)CNC(C1CCCCC1)C(=O)N3CCC3(C(=O)NCc2ccc(cc2)C(N)=NO)
Standard InChI
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)CC2

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
146.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
473.566 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.392
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 · 103613063