Molecule card · MolClass #8978

1456-55-9

1456-55-9: 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

MolClass ID: 8978
InChIKey: QTONANGUNATZOU-KQIDPQQZSA-N
Canonical SMILES: COc1c(OC)c2c(cc1Cl)C3(O)(C(O)C45(C(=O)N(C)C(C)(C(=O)N4(C3(N2(C))))SS5))
Standard InChI: InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13+,16-,17-,18-/m1/s1
Stored Murcko scaffold: [N]1[CH]C23SSC1[CH]N3C4Nc5ccccc5C4C2

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.

1456-55-9#5774

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.954 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.254; 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.

Ames Categorization
Dataset #6 · 1456-55-9