Molecule card · MolClass #21161

2733

2733: 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: 21161
InChIKey: NYKWQOQMCWKKTC-CVDCTZTESA-N
Canonical SMILES: CCCCN(CC(=O)O)C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C27H38N6O6S/c1-2-3-12-32(18-25(35)36)26(37)23(15-24(34)30-16-19-7-6-13-33(17-19)27(28)29)31-40(38,39)22-11-10-20-8-4-5-9-21(20)14-22/h4-5,8-11,14,19,23,31H,2-3,6-7,12-13,15-18H2,1H3,(H3,28,29)(H,30,34)(H,35,36)/t19-,23-/m0/s1
Stored Murcko scaffold: S(NCC[CH]NCC1CNCCC1)c2ccc3ccccc3c2

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.

1169#19658
3585#21979
3623#22016

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.694 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.478; 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 · 2733