Molecule card · MolClass #22294

3927

3927: 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: 22294
InChIKey: LKTSCUAWRZESAE-CQSZACIVSA-N
Canonical SMILES: CC(NC(=O)Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)c3cc(ccc3(CN))Cl
Standard InChI: InChI=1S/C23H23Cl2F2N5O2/c1-14(17-10-16(24)6-5-15(17)12-28)31-22(33)11-19-18(25)7-8-21(32(19)34)30-13-23(26,27)20-4-2-3-9-29-20/h2-10,14,30H,11-13,28H2,1H3,(H,31,33)/t14-/m1/s1
Stored Murcko scaffold: n1ccccc1CCNc2cccc([nH+]2)C[CH]NCc3ccccc3

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.

1741#20215
1750#20224
1759#20233
1767#20241
1770#20244
1771#20245
3011#21430
3045#21464
4567#22907

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.076; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3927