Molecule card · MolClass #21327

2908

2908: 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: 21327
InChIKey: XEELLDSGGACWLV-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCC(F)(F)c1ccccc1)C(=O)N3(CC(=O)NCc2cc(ccn2)Cl)
Standard InChI: InChI=1S/C21H20ClF2N5O2/c1-14-10-27-19(28-13-21(23,24)15-5-3-2-4-6-15)20(31)29(14)12-18(30)26-11-17-9-16(22)7-8-25-17/h2-10H,11-13H2,1H3,(H,26,30)(H,27,28)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ncccc3

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.

1350#19839
1352#19841
1354#19843
2751#21179

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: 86.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.342; 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 · 2908