Molecule card · MolClass #22171

3798

3798: 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: 22171
InChIKey: YXSHAUMNJBEKLS-ROUUACIJSA-N
Canonical SMILES: COC(=O)c2ccccc2(CS(=O)(=O)NC1CCCCN(CC(=O)NC(CCCNC(=N)N)C(=O)O)C1(=O))
Standard InChI: InChI=1S/C23H34N6O8S/c1-37-22(34)16-8-3-2-7-15(16)14-38(35,36)28-17-9-4-5-12-29(20(17)31)13-19(30)27-18(21(32)33)10-6-11-26-23(24)25/h2-3,7-8,17-18,28H,4-6,9-14H2,1H3,(H,27,30)(H,32,33)(H4,24,25,26)/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
4675#23009

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.677; 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 · 3798