Molecule card · MolClass #20404

1933

1933: 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: 20404
InChIKey: OFDIMKUGWGPISY-HSZRJFAPSA-N
Canonical SMILES: O=C(CNC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)NCCc3ccncc3
Standard InChI: InChI=1S/C25H29N5O5S/c31-24(27-16-13-20-11-14-26-15-12-20)18-28-25(32)23(10-9-22-8-4-5-17-30(22)33)29-36(34,35)19-21-6-2-1-3-7-21/h1-8,11-12,14-15,17,23,29H,9-10,13,16,18-19H2,(H,27,31)(H,28,32)/t23-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)CCN[CH]CN[CH]C(NSCc2ccccc2)CCc3cccc[nH+]3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 511.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.554; 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 · 1933