Molecule card · MolClass #20531

2063

2063: 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: 20531
InChIKey: HROCVSSGJITHAQ-CSMDKSQMSA-N
Canonical SMILES: CNC(N)c1ccc(cc1)CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCC4
Standard InChI: InChI=1S/C28H35N5O4S/c1-30-27(29)22-11-9-20(10-12-22)17-25(28(35)33-15-5-2-6-16-33)32-26(34)19-31-38(36,37)24-14-13-21-7-3-4-8-23(21)18-24/h3-4,7-14,18,25,27,30-31H,2,5-6,15-17,19,29H2,1H3,(H,32,34)/t25-,27?/m1/s1
Stored Murcko scaffold: S(NC[CH]NC([CH]N1CCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

36#18602
40#18696
485#18998
1554#20033
2771#21199
4722#23054

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.434; 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 · 2063