Molecule card · MolClass #20355

1881

1881: 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: 20355
InChIKey: JDNINFOPGNBPKV-SANMLTNESA-N
Canonical SMILES: NC(=N)NCCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C29H37N7O3S/c30-27(31)24-9-3-5-21(17-24)18-26(28(37)36-15-12-20(13-16-36)6-4-14-34-29(32)33)35-40(38,39)25-11-10-22-7-1-2-8-23(22)19-25/h1-3,5,7-11,17,19-20,26,35H,4,6,12-16,18H2,(H3,30,31)(H4,32,33,34)/t26-/m0/s1
Stored Murcko scaffold: S(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.

912#19407
934#19423
1431#19920
1863#20337
2433#20881
2781#21209
2872#21294
2907#21326
3901#22268
3937#22304
4493#22836
4920#23242

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.716 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.093; 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 · 1881