Molecule card · MolClass #21713

3303

3303: 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: 21713
InChIKey: MYOWXFMSAIUPOT-MEKGRNQZSA-N
Canonical SMILES: NCc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCc5ccc(CN)cc5
Standard InChI: InChI=1S/C36H52N8O6/c37-23-27-7-11-29(12-8-27)25-39-33(45)41-15-19-43(20-16-41)35(47)49-31-3-1-4-32(6-2-5-31)50-36(48)44-21-17-42(18-22-44)34(46)40-26-30-13-9-28(24-38)10-14-30/h7-14,31-32H,1-6,15-26,37-38H2,(H,39,45)(H,40,46)/t31-,32+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]NCc5ccccc5)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.

668#19178
4161#22516

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: 175.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 692.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.656; 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 · 3303