Molecule card · MolClass #20230

1756

1756: 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: 20230
InChIKey: PIAZOALCQHNNTA-UHFFFAOYSA-N
Canonical SMILES: Cc3cc4oc(Cc1cccc(c1)Cl)nc4(c(NCC(F)(F)c2ccccn2)n3)
Standard InChI: InChI=1S/C21H17ClF2N4O/c1-13-9-16-19(28-18(29-16)11-14-5-4-6-15(22)10-14)20(27-13)26-12-21(23,24)17-7-2-3-8-25-17/h2-10H,11-12H2,1H3,(H,26,27)
Stored Murcko scaffold: n1ccccc1CCNc2nccc3oc(nc32)Cc4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.061; 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 · 1756