Molecule card · MolClass #21276

2852

2852: 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: 21276
InChIKey: NBCIJTOXVLEBOC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)c4noc(c4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C24H18F3N5O4S/c25-24(26,27)21-19(20(32-36-21)14-4-3-5-15(12-14)22(28)29)23(33)31-16-10-8-13(9-11-16)17-6-1-2-7-18(17)37(30,34)35/h1-12H,(H3,28,29)(H,31,33)(H2,30,34,35)
Stored Murcko scaffold: n1occ([CH]Nc2ccc(cc2)-c3ccccc3)c1-c4ccccc4

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.

1301#19790
1481#19969
1482#19970
2827#21254
4687#23021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.435; 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 · 2852