Molecule card · MolClass #20322

1848

1848: 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: 20322
InChIKey: LLHWWSMXVXSYOQ-MSOLQXFVSA-N
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C2CC(F)(F)CN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cn3
Standard InChI: InChI=1S/C23H32F2N6O4/c24-23(25)9-18(21(34)30-11-15-6-7-16(20(26)27)28-10-15)31(13-23)22(35)17(29-12-19(32)33)8-14-4-2-1-3-5-14/h6-7,10,14,17-18,29H,1-5,8-9,11-13H2,(H3,26,27)(H,30,34)(H,32,33)/t17-,18+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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.

1823#20297
4572#22912

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.143; 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 · 1848