Structure of molecule 25377

Molecule card · MolClass #25377

103207442

103207442: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103207442Liver Toxcicity · compound_name
MolClass ID
25377
InChIKey
UCHDWCPVSPXUMX-TZIWLTJVSA-N
Canonical SMILES
CC(C)(O)c5ccccc5(CCC(c3cccc(C=Cc1ccc2ccc(cc2(n1))Cl)c3)SCC4(CC4)CC(=O)O)
Standard InChI
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
Stored Murcko scaffold
n1c(C=Cc2cccc(c2)C(SCC3CC3)CCc4ccccc4)ccc5ccccc15

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
95.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
586.186 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.888
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 · 103207442

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM673