Molecule card · MolClass #19258

749

749: 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: 19258
InChIKey: ZPGGLTQSTGTHQO-DCYPJBMNSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2cccnc2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C33H40N8O4S/c34-33(35)40-15-6-11-25(20-40)17-26(30(44)31-37-13-16-46-31)38-28(42)21-41-27(18-24-9-4-12-36-19-24)32(45)39(22-29(41)43)14-5-10-23-7-2-1-3-8-23/h1-4,7-9,12-13,16,19,25-27H,5-6,10-11,14-15,17-18,20-22H2,(H3,34,35)(H,38,42)/t25?,26-,27-/m0/s1
Stored Murcko scaffold: n1cccc(c1)CC2[CH]N(C[CH]N2C[CH]NC([CH]c3nccs3)CC4CNCCC4)CCCc5ccccc5

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 644.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.8; 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 · 749