Molecule card · MolClass #21663

3249

3249: 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: 21663
InChIKey: LWRRCCZYPCEPTK-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccccc4
Standard InChI: InChI=1S/C31H30N6O4/c1-20(35-28(38)19-34-31(40)37-24-16-14-22(15-17-24)29(32)33)21-10-12-23(13-11-21)30(39)36-25-6-5-9-27(18-25)41-26-7-3-2-4-8-26/h2-18,20H,19H2,1H3,(H3,32,33)(H,35,38)(H,36,39)(H2,34,37,40)
Stored Murcko scaffold: O(c1ccccc1)c2cccc(c2)N[CH]c3ccc(cc3)CN[CH]CN[CH]Nc4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.386; 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 · 3249