Molecule card · MolClass #19193

683

683: 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: 19193
InChIKey: MBMPSQUPSWCBFW-MKPDMIMOSA-N
Canonical SMILES: NCCCCNC(=O)N1CCN(CC1)C(=O)OC2CCCC(CCC2)OC(=O)N3CCN(CC3)C(=O)NCc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C32H52N10O6/c33-13-1-2-14-36-29(43)39-15-19-41(20-16-39)31(45)47-26-5-3-7-27(8-4-6-26)48-32(46)42-21-17-40(18-22-42)30(44)37-23-24-9-11-25(12-10-24)38-28(34)35/h9-12,26-27H,1-8,13-23,33H2,(H,36,43)(H,37,44)(H4,34,35,38)/t26-,27+
Stored Murcko scaffold: [N]1CCN([CH]OC2CCCC(O[CH]N3CCN([CH]NCc4ccccc4)CC3)CCC2)CC1

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.

328#18842
2369#20817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 672.82 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.003; 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 · 683