Molecule card · MolClass #19433

944

944: 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: 19433
InChIKey: HCNUDUBKUTYRBU-UHFFFAOYSA-N
Canonical SMILES: Fc1cc(F)cc(c1)c2cc(on2)N(CCCN3CCCCCC3)Cc4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C26H29F2N3O3/c27-21-13-20(14-22(28)15-21)23-16-26(34-29-23)31(11-5-10-30-8-3-1-2-4-9-30)17-19-6-7-24-25(12-19)33-18-32-24/h6-7,12-16H,1-5,8-11,17-18H2
Stored Murcko scaffold: n1oc(cc1-c2ccccc2)N(Cc3ccc4OCOc4c3)CCCN5CCCCCC5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.257; 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 · 944