Molecule card · MolClass #20612

2148

2148: 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: 20612
InChIKey: OHAWXGAOPUKZCN-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=N)c4ccc(NC(=O)c1cc(nn1c2cc3ccccc3(cc2(F)))C(F)(F)F)c(F)c4
Standard InChI: InChI=1S/C24H18F5N5O/c1-33(2)22(30)15-7-8-18(16(25)10-15)31-23(35)20-12-21(24(27,28)29)32-34(20)19-11-14-6-4-3-5-13(14)9-17(19)26/h3-12,30H,1-2H3,(H,31,35)
Stored Murcko scaffold: n1ccc([CH]Nc2ccccc2)n1-c3ccc4ccccc4c3

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.

112#18631
115#18634

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.251; 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 · 2148