Molecule card · MolClass #25467

103240795

103240795: 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: 103240795Liver Toxcicity · compound_name
MolClass ID: 25467
InChIKey: VAAUVRVFOQPIGI-SPQHTLEESA-N
Canonical SMILES: CON=C(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSC1=NC(=O)C(=O)NN1(C))CSC23)c4csc(N)n4
Standard InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
Stored Murcko scaffold: n1cscc1[CH][CH]NC2[CH]N3C=C(CSc4ncc[nH][nH]4)CSC32

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 287.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.73; 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 · 103240795