Molecule card · MolClass #18840

326

326: 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: 18840
InChIKey: UGTQPXSJRSGZSL-QRRGNZNSSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)CCCC5CCNCC5
Standard InChI: InChI=1S/C36H56N8O6/c37-33(38)29-12-10-28(11-13-29)26-40-34(46)42-20-24-44(25-21-42)36(48)50-31-7-2-5-30(6-3-8-31)49-35(47)43-22-18-41(19-23-43)32(45)9-1-4-27-14-16-39-17-15-27/h10-13,27,30-31,39H,1-9,14-26H2,(H3,37,38)(H,40,46)/t30-,31+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]CCCC5CCNCC5)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: 14; 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: 173.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 696.881 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.781; 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 · 326