Molecule card · MolClass #20337

1863

1863: 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: 20337
InChIKey: BKOKSJAQZJNVPN-VWLOTQADSA-N
Canonical SMILES: NC(=N)NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/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
1881#20355
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.735; 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 · 1863