Molecule card · MolClass #20466

1995

1995: 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: 20466
InChIKey: FBBLKDUPIRTTHY-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(N)nc(C)c3(CNC(=O)Cc1c(F)c(ccc1Cl)NCC(F)(F)c2ccccc2)
Standard InChI: InChI=1S/C24H24ClF3N4O/c1-14-10-21(29)32-15(2)18(14)12-30-22(33)11-17-19(25)8-9-20(23(17)26)31-13-24(27,28)16-6-4-3-5-7-16/h3-10,31H,11-13H2,1-2H3,(H2,29,32)(H,30,33)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)NCCc3ccccc3

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.

3134#21552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.923 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.982; 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 · 1995