Molecule card · MolClass #21552

3134

3134: 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: 21552
InChIKey: PTZXMCCDZKPNFR-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(N)ccc3(CNC(=O)Cc1c(F)c(ccc1Cl)NCC(F)(F)c2ccccc2)
Standard InChI: InChI=1S/C23H22ClF3N4O/c1-14-15(7-10-20(28)31-14)12-29-21(32)11-17-18(24)8-9-19(22(17)25)30-13-23(26,27)16-5-3-2-4-6-16/h2-10,30H,11-13H2,1H3,(H2,28,31)(H,29,32)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)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.

1995#20466

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.896 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.545; 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 · 3134