Molecule card · MolClass #23375

5059

5059: 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: 23375
InChIKey: DCUSGCCZHGGHAR-SANMLTNESA-N
Canonical SMILES: Cc1nccc(n1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4
Standard InChI: InChI=1S/C28H35N7O3S/c1-19-32-13-9-25(33-19)22-5-3-7-24(18-22)39(37,38)34-26(17-21-4-2-6-23(16-21)27(30)31)28(36)35-14-10-20(8-12-29)11-15-35/h2-7,9,13,16,18,20,26,34H,8,10-12,14-15,17,29H2,1H3,(H3,30,31)/t26-/m0/s1
Stored Murcko scaffold: n1cnc(cc1)-c2cccc(SNC([CH]N3CCCCC3)Cc4ccccc4)c2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.137; 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 · 5059