Molecule card · MolClass #22564

4212

4212: 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: 22564
InChIKey: APAWDSLNWRMJAD-JOCHJYFZSA-N
Canonical SMILES: CC(C)C(NC(=O)c1cccc(c1)C(=N)N)C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C25H27N5O4S/c1-15(2)22(30-24(31)18-7-5-6-17(14-18)23(26)27)25(32)29-19-12-10-16(11-13-19)20-8-3-4-9-21(20)35(28,33)34/h3-15,22H,1-2H3,(H3,26,27)(H,29,32)(H,30,31)(H2,28,33,34)/t22-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]Nc2ccc(cc2)-c3ccccc3

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.

831#19338
2074#20542
2601#21033

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.355; 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 · 4212