Molecule card · MolClass #18587

68

68: 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: 18587
InChIKey: QFAGIBPUQNRLBG-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)C2CCC=C2(C(=O)NCc1ccc(cc1)C(=N)N))c3ccccc3(F)
Standard InChI: InChI=1S/C23H25FN4O2/c1-2-28(20-9-4-3-8-19(20)24)23(30)18-7-5-6-17(18)22(29)27-14-15-10-12-16(13-11-15)21(25)26/h3-4,6,8-13,18H,2,5,7,14H2,1H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: [N]([CH]C1C([CH]NCc2ccccc2)=CCC1)c3ccccc3

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.

78#18597
2155#20619
4776#23104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.079; 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 · 68