Molecule card · MolClass #22310

3944

3944: 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: 22310
InChIKey: BUHKFRJUTHSSBD-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CS(=O)(=O)NC(CCc1cccc[n+]1([O-]))C(=O)NCC(=O)NCc2cc(ccc2(CN))Cl
Standard InChI: InChI=1S/C24H32ClN5O7S/c1-16(2)37-23(32)15-38(35,36)29-21(9-8-20-5-3-4-10-30(20)34)24(33)28-14-22(31)27-13-18-11-19(25)7-6-17(18)12-26/h3-7,10-11,16,21,29H,8-9,12-15,26H2,1-2H3,(H,27,31)(H,28,33)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN[CH]CCCc2cccc[nH+]2

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.

1921#20392
1924#20395
1928#20399
1929#20400
3115#21533
3128#21546
4582#22922

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.06 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.268; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3944