Molecule card · MolClass #20495

2024

2024: 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: 20495
InChIKey: ZSOPUPVHVPYPGI-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)CC2=C(C)C=CN(NCCc1cc(ccc1(F))Cl)C2(=O))c3(F)
Standard InChI: InChI=1S/C23H23ClF2N4O2/c1-14-7-10-30(29-9-6-16-11-17(24)3-4-19(16)25)23(32)18(14)12-21(31)28-13-20-22(26)15(2)5-8-27-20/h3-5,7-8,10-11,29H,6,9,12-13H2,1-2H3,(H,28,31)
Stored Murcko scaffold: n1ccccc1CN[CH]CC2=CC=CN([CH]2)NCCc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 74.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.905 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.735; 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 · 2024