Molecule card · MolClass #25309

103315998

103315998: 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: 103315998Liver Toxcicity · compound_name
MolClass ID: 25309
InChIKey: PTQXTEKSNBVPQJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc1c(cccc1(C(C)C))C(C)C)c(c2)C(C)C
Standard InChI: InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
Stored Murcko scaffold: O(SN[CH]Cc1ccccc1)c2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.043; 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 · 103315998