Molecule card · MolClass #20870

2422

2422: 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: 20870
InChIKey: MGVGXPSFFJZQMX-RNPORBBMSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)Cc5ccc(cc5)C(=N)N
Standard InChI: InChI=1S/C36H48N8O6/c37-33(38)27-11-7-25(8-12-27)23-31(45)41-15-19-43(20-16-41)35(47)49-29-3-1-4-30(6-2-5-29)50-36(48)44-21-17-42(18-22-44)32(46)24-26-9-13-28(14-10-26)34(39)40/h7-14,29-30H,1-6,15-24H2,(H3,37,38)(H3,39,40)/t29-,30+
Stored Murcko scaffold: O([CH]N1CCN([CH]Cc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]Cc5ccccc5)CC4)CCC3

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.

635#19145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 199.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 688.818 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.99; 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 · 2422