Molecule card · MolClass #18631

112

112: 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: 18631
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(C(=O)Nc1ccc(cc1(F))C(=N)N(C)C)n(n2)c3cc4ccccc4(cc3(F))
Standard InChI: InChI=1S/C24H21F2N5O/c1-14-10-22(24(32)28-20-9-8-17(12-18(20)25)23(27)30(2)3)31(29-14)21-13-16-7-5-4-6-15(16)11-19(21)26/h4-13,27H,1-3H3,(H,28,32)
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.

115#18634
2148#20612

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.552; 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 · 112