Molecule card · MolClass #19944

1456

1456: 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: 19944
InChIKey: QLZQGYSBTYMWRK-MHZLTWQESA-N
Canonical SMILES: CCCCN(C1CCCC1)C(=O)C(Cc2ccc(cc2)C(=N)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C29H37N5O3S/c1-2-3-18-34(25-10-6-7-11-25)29(35)27(19-21-12-14-23(15-13-21)28(30)32-31)33-38(36,37)26-17-16-22-8-4-5-9-24(22)20-26/h4-5,8-9,12-17,20,25,27,33H,2-3,6-7,10-11,18-19,31H2,1H3,(H2,30,32)/t27-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)Cc3ccccc3)C4CCCC4

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.

9#18720
690#19200
710#19220
15#19397
1453#19941
1455#19943
2113#20580
2413#20861
2776#21204
2848#21272
3269#21682
3785#22160
3844#22217
4294#22645
4331#22681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.703 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.212; 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 · 1456