Molecule card · MolClass #21199

2771

2771: 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: 21199
InChIKey: FCNOYFKCLVAMSK-UHFFFAOYSA-N
Canonical SMILES: NC(N)c1ccc(cc1)CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCC4
Standard InChI: InChI=1S/C27H33N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,26,30H,1,4-5,14-16,18,28-29H2,(H,31,33)
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
1554#20033
2063#20531
4722#23054

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 156 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.044; 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 · 2771