Molecule card · MolClass #18721

205

205: 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: 18721
InChIKey: VVEGUIWOXAUEON-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ccccc3(F)
Standard InChI: InChI=1S/C20H17ClF3N5O2/c21-16-10-27-18(28-12-20(23,24)15-7-3-4-8-25-15)19(31)29(16)11-17(30)26-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ncccc2)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.

929#19419
3865#22236

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: 451.83 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.277; 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 · 205