Molecule card · MolClass #25360

103247915

103247915: 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: 103247915Liver Toxcicity · compound_name
MolClass ID: 25360
InChIKey: NFEYMULCGHAWSZ-XPCCGILXSA-N
Canonical SMILES: CC(=O)OCC=2CSC3C(NC(=O)CSc1cc(ccc1Cl)Cl)C(=O)N3(C=2(C(=O)O))
Standard InChI: InChI=1S/C18H16Cl2N2O6S2/c1-8(23)28-5-9-6-30-17-14(16(25)22(17)15(9)18(26)27)21-13(24)7-29-12-4-10(19)2-3-11(12)20/h2-4,14,17H,5-7H2,1H3,(H,21,24)(H,26,27)/t14-,17?/m1/s1
Stored Murcko scaffold: S(c1ccccc1)C[CH]NC2[CH]N3C=CCSC32

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.411; 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 · 103247915