Molecule card · MolClass #22164

3789

3789: 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: 22164
InChIKey: FNERQDASDNXFMT-IRXDYDNUSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C(=O)O
Standard InChI: InChI=1S/C21H32N6O6S/c22-21(23)24-11-6-10-17(20(30)31)25-18(28)13-27-12-5-4-9-16(19(27)29)26-34(32,33)14-15-7-2-1-3-8-15/h1-3,7-8,16-17,26H,4-6,9-14H2,(H,25,28)(H,30,31)(H4,22,23,24)/t16-,17-/m0/s1
Stored Murcko scaffold: [N]1[CH]C(NSCc2ccccc2)CCCC1

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.

2674#21104
3798#22171
4675#23009

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.613; 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 · 3789