Molecule card · MolClass #21788

3385

3385: 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: 21788
InChIKey: COJSZUJTKLRWGI-UHFFFAOYSA-N
Canonical SMILES: COc3cccc(COc1ccc(cc1)C(C)NC(=O)CNC(=O)Nc2ccc(cc2)C(=N)N)c3
Standard InChI: InChI=1S/C26H29N5O4/c1-17(19-8-12-22(13-9-19)35-16-18-4-3-5-23(14-18)34-2)30-24(32)15-29-26(33)31-21-10-6-20(7-11-21)25(27)28/h3-14,17H,15-16H2,1-2H3,(H3,27,28)(H,30,32)(H2,29,31,33)
Stored Murcko scaffold: O(c1ccc(cc1)CN[CH]CN[CH]Nc2ccccc2)Cc3ccccc3

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.

1101#19590
4232#22584

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.474; 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 · 3385