Structure of molecule 25230

Molecule card · MolClass #25230

103759741

103759741: 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
103759741Liver Toxcicity · compound_name
MolClass ID
25230
InChIKey
QAGYKUNXZHXKMR-DPOQDUSSSA-N
Canonical SMILES
Cc4c(O)cccc4(C(=O)NC(CSc1ccccc1)C(O)CN2CC3CCCCC3(CC2(C(=O)NC(C)(C)C)))
Standard InChI
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
Stored Murcko scaffold
S(c1ccccc1)CC(N[CH]c2ccccc2)CCN3CCC4CCCCC4C3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
127.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
567.785 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.996
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 · 103759741