Molecule card · MolClass #18666

150

150: 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: 18666
InChIKey: GLBXBDIEHKDXLC-OWOJBTEDSA-N
Canonical SMILES: N=C(N)c3ccc(O)c(C=CCNc2ccc(OC1CCN(CC1)C(N)=O)c(c2)C(F)(F)F)c3
Standard InChI: InChI=1S/C23H26F3N5O3/c24-23(25,26)18-13-16(4-6-20(18)34-17-7-10-31(11-8-17)22(29)33)30-9-1-2-14-12-15(21(27)28)3-5-19(14)32/h1-6,12-13,17,30,32H,7-11H2,(H3,27,28)(H2,29,33)/b2-1+
Stored Murcko scaffold: [N]1CCC(Oc2ccc(cc2)NCC=Cc3ccccc3)CC1

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.

4784#23112

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 477.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.331; 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 · 150