Molecule card · MolClass #21426

3007

3007: 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: 21426
InChIKey: HUUNBONLLMRNTE-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc2cccc3oc(CCc1cccc(c1)Cl)nc23)c4ccccn4
Standard InChI: InChI=1S/C22H18ClF2N3O/c23-16-6-3-5-15(13-16)10-11-20-28-21-17(7-4-8-18(21)29-20)27-14-22(24,25)19-9-1-2-12-26-19/h1-9,12-13,27H,10-11,14H2
Stored Murcko scaffold: n1ccccc1CCNc2cccc3oc(nc32)CCc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.848 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.439; 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 · 3007