Molecule card · MolClass #21619

3204

3204: 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: 21619
InChIKey: RMRDWWFGHSBDRE-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(C)=O)C(=O)NC(C=O)CCCN=C(N)N
Standard InChI: InChI=1S/C22H34N6O4/c1-14(2)19(21(32)27-17(13-29)10-7-11-25-22(23)24)28-20(31)18(26-15(3)30)12-16-8-5-4-6-9-16/h4-6,8-9,13-14,17-19H,7,10-12H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)(H4,23,24,25)
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.767; 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 · 3204