Structure of molecule 25431

Molecule card · MolClass #25431

103533130

103533130: 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
103533130Liver Toxcicity · compound_name
MolClass ID
25431
InChIKey
BBAWEDCPNXPBQM-GDEBMMAJSA-N
Canonical SMILES
CCCC(NC(=O)C3C4CCCC4(CN3(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C2CCCCC2)C(C)(C)C)))C(=O)C(=O)NC5CC5
Standard InChI
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
Stored Murcko scaffold
n1ccnc(c1)[CH]NC([CH]NC[CH]N2CC3CCCC3C2[CH]NC[CH][CH]NC4CC4)C5CCCCC5

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
19
CDK 2.12 · 2026-08-19
Topological polar surface area
179.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
679.851 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.048
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 · 103533130