Molecule card · MolClass #22979

4644

4644: 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: 22979
InChIKey: BYDKEYCXCIVOOV-JTSKRJEESA-N
Canonical SMILES: NC(=N)N4CCCC(CNC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(CC(=O)O)C3CC3)C4
Standard InChI: InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)C[CH]NCC3CNCCC3)C4CC4

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.

3633#22025

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.329; 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 · 4644