Molecule card · MolClass #23272

4952

4952: 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: 23272
InChIKey: BRRSLQARCPISGS-MEKGRNQZSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)NCC2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)CCCC5CCNCC5
Standard InChI: InChI=1S/C37H57N7O6/c38-34(39)29-10-12-30(13-11-29)35(46)41-26-28-16-20-43(21-17-28)36(47)49-31-5-2-7-32(8-3-6-31)50-37(48)44-24-22-42(23-25-44)33(45)9-1-4-27-14-18-40-19-15-27/h10-13,27-28,31-32,40H,1-9,14-26H2,(H3,38,39)(H,41,46)/t31-,32+
Stored Murcko scaffold: O([CH]N1CCN([CH]CCCC2CCNCC2)CC1)C3CCCC(O[CH]N4CCC(CN[CH]c5ccccc5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 695.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.954; 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 · 4952