Molecule card · MolClass #20033

1554

1554: 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: 20033
InChIKey: KDIWEUGVPHFQBW-XMMPIXPASA-N
Canonical SMILES: NNC(=N)c1ccc(cc1)CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCC4
Standard InChI: InChI=1S/C27H32N6O4S/c28-26(32-29)21-10-8-19(9-11-21)16-24(27(35)33-14-4-1-5-15-33)31-25(34)18-30-38(36,37)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18,29H2,(H2,28,32)(H,31,34)/t24-/m1/s1
Stored Murcko scaffold: S(NC[CH]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.

36#18602
40#18696
485#18998
2063#20531
2771#21199
4722#23054

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.639; 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 · 1554