Molecule card · MolClass #20594

2127

2127: 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: 20594
InChIKey: MVFBAGHUGNQNBW-ZRBLBEILSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NS(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C28H35N7O6S2/c29-28(30)32-13-7-12-21(24(37)27-31-14-15-42-27)33-26(39)23(17-36)34-25(38)22(16-19-8-3-1-4-9-19)35-43(40,41)18-20-10-5-2-6-11-20/h1-6,8-11,14-15,21-23,35-36H,7,12-13,16-18H2,(H,33,39)(H,34,38)(H4,29,30,32)/t21-,22+,23-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN[CH]C(NSCc2ccccc2)Cc3ccccc3

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.

3142#21560
3327#21734
3335#21741
4334#22684
4591#22931
4721#23053

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 253.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.754 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.564; 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 · 2127