Molecule card · MolClass #23173

4847

4847: 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: 23173
InChIKey: IRKSGKUGDOLVOI-SFTDATJTSA-N
Canonical SMILES: Cc4cc(ccc4(CNC(=O)C2CCC1CN(CC(=O)N12)S(=O)(=O)Cc3ccccc3))C(=N)N
Standard InChI: InChI=1S/C24H29N5O4S/c1-16-11-18(23(25)26)7-8-19(16)12-27-24(31)21-10-9-20-13-28(14-22(30)29(20)21)34(32,33)15-17-5-3-2-4-6-17/h2-8,11,20-21H,9-10,12-15H2,1H3,(H3,25,26)(H,27,31)/t20-,21-/m0/s1
Stored Murcko scaffold: S(N1C[CH]N2C([CH]NCc3ccccc3)CCC2C1)Cc4ccccc4

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.

72#18733
4844#23170

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.781; 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 · 4847