Molecule card · MolClass #22208

3835

3835: 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: 22208
InChIKey: JJQSAOKOKMOWPQ-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C(=O)Nc1ccc(cc1)NC(=N)N)c(O)c(c2)I
Standard InChI: InChI=1S/C15H15IN4O2/c1-8-6-11(13(21)12(16)7-8)14(22)19-9-2-4-10(5-3-9)20-15(17)18/h2-7,21H,1H3,(H,19,22)(H4,17,18,20)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2

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.

LOPAC 01055#729
LOPAC 01083#794
24938-64-5#3104
2277-92-1#3269
87-10-5#6716
97-32-5#7733
756059#10716
650638#11046
307235#11169
1913217#11350
1774507#11361
1774502#11363
1774503#11371
1867038#11388
1315790#11408
1048033#11505
1409129#11541
525#11946
1409588#12464
1491311#12669

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.21 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 3835