Molecule card · MolClass #21179

2751

2751: 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: 21179
InChIKey: ISVTWMHMTZONOV-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)CN2C(C)=CN=C(NCC(F)(F)c1ccccc1)C2(=O))c3(F)
Standard InChI: InChI=1S/C22H22F3N5O2/c1-14-8-9-26-17(19(14)23)11-27-18(31)12-30-15(2)10-28-20(21(30)32)29-13-22(24,25)16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,27,31)(H,28,29)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ncccc3

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.

1350#19839
1352#19841
1354#19843
2908#21327

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.107; 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 · 2751