Molecule card · MolClass #18649

133

133: 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: 18649
InChIKey: XZNCKJGAEMMGKU-BOOFMNMKSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)N(CC=Cc3cccc(c3)C(=N)N)C(=O)c4ccc(C(=O)O)c(c4)C(=O)O
Standard InChI: InChI=1S/C33H32F3N5O6/c1-19(37)40-14-11-24(12-15-40)47-28-10-8-23(18-27(28)33(34,35)36)41(13-3-5-20-4-2-6-21(16-20)29(38)39)30(42)22-7-9-25(31(43)44)26(17-22)32(45)46/h2-10,16-18,24,37H,11-15H2,1H3,(H3,38,39)(H,43,44)(H,45,46)/b5-3+,37-19?
Stored Murcko scaffold: O(c1ccc(cc1)N([CH]c2ccccc2)CC=Cc3ccccc3)C4CCNCC4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 651.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.521; 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 · 133