Molecule card · MolClass #21430

3011

3011: 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: 21430
InChIKey: RDFPXWXNOYMTTR-UHFFFAOYSA-N
Canonical SMILES: NCc3ccccc3(CNC(=O)Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)
Standard InChI: InChI=1S/C22H22ClF2N5O2/c23-17-8-9-20(29-14-22(24,25)19-7-3-4-10-27-19)30(32)18(17)11-21(31)28-13-16-6-2-1-5-15(16)12-26/h1-10,29H,11-14,26H2,(H,28,31)
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
3045#21464
3927#22294
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: 461.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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 · 3011