Molecule card · MolClass #20390

1919

1919: 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: 20390
InChIKey: YLKXCKRRFWSJPO-MHZLTWQESA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCN(CCCCCCCCCCCCN)CC2
Standard InChI: InChI=1S/C29H53N7O3S/c1-25-14-12-15-26(24-25)40(38,39)34-27(16-13-18-33-29(31)32)28(37)36-22-20-35(21-23-36)19-11-9-7-5-3-2-4-6-8-10-17-30/h12,14-15,24,27,34H,2-11,13,16-23,30H2,1H3,(H4,31,32,33)/t27-/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCNCC1)c2ccccc2

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.

1908#20379
1911#20382
3081#21499
3086#21504
4056#22416

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: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.843 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.761; 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 · 1919