Molecule card · MolClass #21275

2851

2851: 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: 21275
InChIKey: CTFPGRYHAAMXHC-UHFFFAOYSA-N
Canonical SMILES: O=C3CN(CCN3(Cc1cc2cnccc2(o1)))S(=O)(=O)c5cc4ccc(cc4s5)Cl
Standard InChI: InChI=1S/C20H16ClN3O4S2/c21-15-2-1-13-8-20(29-18(13)9-15)30(26,27)24-6-5-23(19(25)12-24)11-16-7-14-10-22-4-3-17(14)28-16/h1-4,7-10H,5-6,11-12H2
Stored Murcko scaffold: n1ccc2oc(cc2c1)CN3[CH]CN(Sc4sc5ccccc5c4)CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.945 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.747; 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 · 2851