Molecule card · MolClass #23009

4675

4675: 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: 23009
InChIKey: PTYYNQHOHSWREY-ROUUACIJSA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O)
Standard InChI: InChI=1S/C21H32N6O5S/c22-21(23)24-11-6-9-17(14-28)25-19(29)13-27-12-5-4-10-18(20(27)30)26-33(31,32)15-16-7-2-1-3-8-16/h1-3,7-8,14,17-18,26H,4-6,9-13,15H2,(H,25,29)(H4,22,23,24)/t17-,18-/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
3789#22164
3798#22171

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.967; 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 · 4675