Molecule card · MolClass #21477

3058

3058: 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: 21477
InChIKey: VFKUMQKRGBCEKF-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc2cccc3oc(NCc1cccc(c1)Cl)nc23)c4ccccn4
Standard InChI: InChI=1S/C21H17ClF2N4O/c22-15-6-3-5-14(11-15)12-26-20-28-19-16(7-4-8-17(19)29-20)27-13-21(23,24)18-9-1-2-10-25-18/h1-11,27H,12-13H2,(H,26,28)
Stored Murcko scaffold: n1ccccc1CCNc2cccc3oc(nc32)NCc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.353; 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 · 3058