Molecule card · MolClass #25420

103179760

103179760: 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: 103179760Liver Toxcicity · compound_name
MolClass ID: 25420
InChIKey: YMARZQAQMVYCKC-OEMFJLHTSA-N
Canonical SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC2CCOC2)S(=O)(=O)c3ccc(N)cc3
Standard InChI: InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Stored Murcko scaffold: O([CH]NC(Cc1ccccc1)CCNSc2ccccc2)C3COCC3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.27; 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 · 103179760