Molecule card · MolClass #23702

ZINC20150669

ZINC20150669: 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: ZINC20150669Metabolite Likeness · compound_name
MolClass ID: 23702
InChIKey: JIXWTDPBVVIZQY-QPXQOZNCSA-N
Canonical SMILES: CCOC(=O)C4(CCSC)(NC(c1cccs1)C3C(=O)N(c2ccc(C)cc2)C(=O)C34)
Standard InChI: InChI=1S/C23H26N2O4S2/c1-4-29-22(28)23(11-13-30-3)18-17(19(24-23)16-6-5-12-31-16)20(26)25(21(18)27)15-9-7-14(2)8-10-15/h5-10,12,17-19,24H,4,11,13H2,1-3H3/t17-,18+,19-,23+/m0/s1
Stored Murcko scaffold: s1cccc1C2NCC3[CH]N([CH]C32)c4ccccc4

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.

842773#29367
852325#39388
24804883#39689

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.504; 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.

Metabolite Likeness
Dataset #15 · ZINC20150669