Molecule card · MolClass #21973

3578

3578: 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: 21973
InChIKey: OSYDHGMHMFDEGZ-QHCPKHFHSA-N
Canonical SMILES: NCCc1ccc3c(c1)N(CC(=O)NCc2ccc(cc2)C(=N)N)C(=O)C(CS3)NS(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C28H32N6O4S2/c29-13-12-19-8-11-25-24(14-19)34(16-26(35)32-15-20-6-9-22(10-7-20)27(30)31)28(36)23(17-39-25)33-40(37,38)18-21-4-2-1-3-5-21/h1-11,14,23,33H,12-13,15-18,29H2,(H3,30,31)(H,32,35)/t23-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(c2ccccc2SC1)C[CH]NCc3ccccc3)Cc4ccccc4

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.

3640#22032
3641#22033
4115#22474
4116#22475
4736#23067
4753#23083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.514; 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 · 3578