Molecule card · MolClass #23353

5036

5036: 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: 23353
InChIKey: RCMHRGWARAZPMG-QFIPXVFZSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(CN)cc2)NS(=O)(=O)c4ccc(c3ccccn3)s4
Standard InChI: InChI=1S/C25H30N4O3S2/c1-29(20-6-2-3-7-20)25(30)22(16-18-9-11-19(17-26)12-10-18)28-34(31,32)24-14-13-23(33-24)21-8-4-5-15-27-21/h4-5,8-15,20,22,28H,2-3,6-7,16-17,26H2,1H3/t22-/m0/s1
Stored Murcko scaffold: n1ccccc1-c2sc(SNC([CH][N]C3CCCC3)Cc4ccccc4)cc2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.664 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.001; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 5036