Molecule card · MolClass #25212

103567551

103567551: 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: 103567551Liver Toxcicity · compound_name
MolClass ID: 25212
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Canonical SMILES: CC4(C)(C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)N1CCNC1(=O))c2ccccc2)C3S4)
Standard InChI: InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1
Stored Murcko scaffold: S1CCN2[CH]C(N[CH]C(N[CH]N3[CH]NCC3)c4ccccc4)C12

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.65; 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 · 103567551