Molecule card · MolClass #18844

331

331: 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: 18844
InChIKey: TWTMIGUXBOJVCY-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))C(F)(F)F
Standard InChI: InChI=1S/C16H18F3N5O2/c1-8-5-11(16(17,18)19)14(21)15(26)24(8)7-13(25)22-6-10-3-4-12(20)23-9(10)2/h3-5H,6-7,21H2,1-2H3,(H2,20,23)(H,22,25)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC=C[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.938; 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 · 331