Molecule card · MolClass #25488

103630359

103630359: 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: 103630359Liver Toxcicity · compound_name
MolClass ID: 25488
InChIKey: YYZDXRSDPWMBGF-XEQGPDGQSA-N
Canonical SMILES: CN2C(=O)CNC(=O)C(CSC(=O)C(CSC)N(C)C(=O)C1N(C)C(=O)CNC(=O)C(CSC(=O)C(CSC)N(C)C(=O)C2(CSS1))NC(=O)c3nc4ccccc4(cc3(O)))NC(=O)c5nc6ccccc6(cc5(O))
Standard InChI: InChI=1S/C47H54N10O12S6/c1-54-30-23-74-75-45(44(67)56(3)32(22-71-6)47(69)73-20-28(39(62)48-17-35(54)60)52-41(64)37-33(58)15-24-11-7-9-13-26(24)50-37)57(4)36(61)18-49-40(63)29(19-72-46(68)31(21-70-5)55(2)43(30)66)53-42(65)38-34(59)16-25-12-8-10-14-27(25)51-38/h7-16,28-32,45,58-59H,17-23H2,1-6H3,(H,48,62)(H,49,63)(H,52,64)(H,53,65)/t28-,29-,30+,31+,32+,45+/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]CN[CH]C(N[CH]c3nc4ccccc4cc3)CS[CH]C[N][CH]C([N][CH]CN[CH]C(N[CH]c5nc6ccccc6cc5)CS[CH]C1)CSS2

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: 22; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 449.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1143.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.724; 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 · 103630359