Molecule card · MolClass #21795

3392

3392: 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: 21795
InChIKey: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Canonical SMILES: CC3=Nc6c(nn(c1ccc2onc(N)c2(c1))c6(C(=O)N3c4ccc(cc4)c5ccccc5(CN(C)C)))C(F)(F)F
Standard InChI: InChI=1S/C29H24F3N7O2/c1-16-34-24-25(39(35-26(24)29(30,31)32)20-12-13-23-22(14-20)27(33)36-41-23)28(40)38(16)19-10-8-17(9-11-19)21-7-5-4-6-18(21)15-37(2)3/h4-14H,15H2,1-3H3,(H2,33,36)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4N=CN([CH]c43)c5ccc(cc5)-c6ccccc6

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.

1883#20357

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 105.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 559.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.18; 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 · 3392