Molecule card · MolClass #21975

3580

3580: 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: 21975
InChIKey: KPFZIDPHTLXIGH-OOEWDAAOSA-N
Canonical SMILES: CC=3C=CN(N=CCc1cccc(c1)C(F)(F)F)C(=O)C=3(CC(=O)NCc2ccc(N)nc2)
Standard InChI: InChI=1S/C23H22F3N5O2/c1-15-8-10-31(30-9-7-16-3-2-4-18(11-16)23(24,25)26)22(33)19(15)12-21(32)29-14-17-5-6-20(27)28-13-17/h2-6,8-11,13H,7,12,14H2,1H3,(H2,27,28)(H,29,32)/b30-9+
Stored Murcko scaffold: n1cccc(c1)CN[CH]CC2=CC=CN(N=CCc3ccccc3)[CH]2

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.

3602#21996

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: 100.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.351; 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 · 3580