Molecule card · MolClass #19516

1027

1027: 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: 19516
InChIKey: DGWWRNPLRMXAPU-TYZCMFQESA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1cnc2ccccc2(c1))NS(=O)(=O)Cc3ccccc3)C4(O)
Standard InChI: InChI=1S/C29H36N8O6S/c30-29(31)37-14-6-11-24(28(37)41)35-25(38)17-34-27(40)23(36-44(42,43)18-19-7-2-1-3-8-19)12-13-32-26(39)21-15-20-9-4-5-10-22(20)33-16-21/h1-5,7-10,15-16,23-24,28,36,41H,6,11-14,17-18H2,(H3,30,31)(H,32,39)(H,34,40)(H,35,38)/t23-,24+,28?/m1/s1
Stored Murcko scaffold: n1cc([CH]NCCC([CH]NC[CH]NC2CNCCC2)NSCc3ccccc3)cc4ccccc14

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: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 624.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.144; 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 · 1027