Molecule card · MolClass #18733

72

72: 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: 18733
InChIKey: YAQHMAIZFKGTCA-PMACEKPBSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C23H27N5O4S/c24-22(25)18-8-6-16(7-9-18)12-26-23(30)20-11-10-19-13-27(14-21(29)28(19)20)33(31,32)15-17-4-2-1-3-5-17/h1-9,19-20H,10-15H2,(H3,24,25)(H,26,30)/t19-,20-/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.

4844#23170
4847#23173

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: 469.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.344; 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 · 72