Molecule card · MolClass #21679

3266

3266: 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: 21679
InChIKey: ZWFWYXPOPDQVDE-YJGWQCCRSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(CC=Cc3cccc(c3)C(=N)N)C(=O)CCC(=O)O
Standard InChI: InChI=1S/C28H32F3N5O4/c1-18(32)35-14-11-22(12-15-35)40-24-8-7-21(17-23(24)28(29,30)31)36(25(37)9-10-26(38)39)13-3-5-19-4-2-6-20(16-19)27(33)34/h2-8,16-17,22,32H,9-15H2,1H3,(H3,33,34)(H,38,39)/b5-3+,32-18?
Stored Murcko scaffold: [N](c1ccc(OC2CCNCC2)cc1)CC=Cc3ccccc3

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.

174#18690
175#18691
178#18694
179#18695
2157#20621

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.944; 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 · 3266