Molecule card · MolClass #20248

1774

1774: 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: 20248
InChIKey: ZCMMWOVFLLUFDU-UHFFFAOYSA-N
Canonical SMILES: Cc4cc2oc(Cc1cccc(c1)Cl)nc2c(NCC(F)(F)c3cccc[n+]3([O-]))n4
Standard InChI: InChI=1S/C21H17ClF2N4O2/c1-13-9-16-19(27-18(30-16)11-14-5-4-6-15(22)10-14)20(26-13)25-12-21(23,24)17-7-2-3-8-28(17)29/h2-10H,11-12H2,1H3,(H,25,26)
Stored Murcko scaffold: n1ccc2oc(nc2c1NCCc3cccc[nH+]3)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.

1742#20216

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.626; 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 · 1774