Molecule card · MolClass #18761

245

245: 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: 18761
InChIKey: GJJHHZZKVHQJHG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)NC(=O)NCC(=O)NCc2ccc(c(c2)Cl)Cl
Standard InChI: InChI=1S/C17H17Cl2N5O2/c18-13-6-1-10(7-14(13)19)8-22-15(25)9-23-17(26)24-12-4-2-11(3-5-12)16(20)21/h1-7H,8-9H2,(H3,20,21)(H,22,25)(H2,23,24,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NC[CH]NCc2ccccc2

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.

241#18757
246#18762
258#18774
1112#19601
1125#19614
2244#20696
3816#22189
4154#22511
4449#22794

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.652; 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 · 245