Structure of molecule 25229

Molecule card · MolClass #25229

103554720

103554720: 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
103554720Liver Toxcicity · compound_name
MolClass ID
25229
InChIKey
XUKUURHRXDUEBC-KAYWLYCHSA-N
Canonical SMILES
CC(C)c4c(C(=O)Nc1ccccc1)c(c2ccccc2)c(c3ccc(F)cc3)n4(CCC(O)CC(O)CC(=O)O)
Standard InChI
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)N[CH]c2c[nH]c(-c3ccccc3)c2-c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
111.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
558.641 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.678
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 · 103554720