Molecule card · MolClass #22642

4290

4290: 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: 22642
InChIKey: SWQSIILIBYINLN-PSJRLOAUSA-N
Canonical SMILES: NC(=N)C4CCCC(NC(=O)CN3CCCC(NS(=O)(=O)c2cccc1ccccc12)C3(=O))C4(O)
Standard InChI: InChI=1S/C24H31N5O5S/c25-23(26)17-9-4-10-18(22(17)31)27-21(30)14-29-13-5-11-19(24(29)32)28-35(33,34)20-12-3-7-15-6-1-2-8-16(15)20/h1-3,6-8,12,17-19,22,28,31H,4-5,9-11,13-14H2,(H3,25,26)(H,27,30)/t17?,18-,19-,22+/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCC1)c3cccc4ccccc34

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.153; 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 · 4290