Molecule card · MolClass #22747

4399

4399: 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: 22747
InChIKey: VDQKDCYJYDLKRL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)CCc3cccc2ccccc23)C(=O)c4nccs4
Standard InChI: InChI=1S/C27H33N7O5S2/c28-27(29)31-11-4-9-22(25(37)26-30-12-15-40-26)32-23(35)17-33-13-14-34(18-24(33)36)41(38,39)16-10-20-7-3-6-19-5-1-2-8-21(19)20/h1-3,5-8,12,15,22H,4,9-11,13-14,16-18H2,(H,32,35)(H4,28,29,31)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(SCCc3cccc4ccccc43)CC2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.994; 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 · 4399