Molecule card · MolClass #18922

56

56: 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: 18922
InChIKey: QETNVWCEGLMMRQ-OFVILXPXSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(C(=O)N3CCC(CCF)CC3)c4cscn4
Standard InChI: InChI=1S/C26H32FN5O4S2/c27-10-6-19-8-12-32(13-9-19)26(34)25(23-17-37-18-29-23)31-38(35,36)24-15-28-11-7-22(24)30-21(16-33)14-20-4-2-1-3-5-20/h1-5,7,11,15,17-19,21,25,31,33H,6,8-10,12-14,16H2,(H,28,30)/t21-,25-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ncsc4)c1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.836; 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 · 56