Molecule card · MolClass #20535

2067

2067: 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: 20535
InChIKey: STCBJZIZCOASHY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3oc2c1ccccc1sc2c3(OC(=O)C(C)C)
Standard InChI: InChI=1S/C16H14O5S/c1-8(2)15(17)21-12-13(16(18)19-3)20-11-9-6-4-5-7-10(9)22-14(11)12/h4-8H,1-3H3
Stored Murcko scaffold: o1ccc2sc3ccccc3c12

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.

2108#20575
4131#22489
4295#22646

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.395; 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.

Thrombin Molecule Binding
Dataset #14 · 2067