Molecule card · MolClass #22011

3618

3618: 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: 22011
InChIKey: ULXQFNXGRHZIIV-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)NN3C=CC(C)=C(CC(=O)NCc2ccnc(N)c2)C3(=O)
Standard InChI: InChI=1S/C22H25N5O4S/c1-3-16-4-6-18(7-5-16)32(30,31)26-27-11-9-15(2)19(22(27)29)13-21(28)25-14-17-8-10-24-20(23)12-17/h4-12,26H,3,13-14H2,1-2H3,(H2,23,24)(H,25,28)
Stored Murcko scaffold: n1ccc(cc1)CN[CH]CC2=CC=CN([CH]2)NSc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.467; 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 · 3618