Molecule card · MolClass #21557

3139

3139: 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: 21557
InChIKey: MRPLIGSOQUCMBC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(cc4(C(=O)Cc2ccc(cc2(F))N3C=CC=CC3(=O)))C(N)=O
Standard InChI: InChI=1S/C24H19FN4O4/c1-33-18-9-7-16(8-10-18)29-21(14-20(27-29)24(26)32)22(30)12-15-5-6-17(13-19(15)25)28-11-3-2-4-23(28)31/h2-11,13-14H,12H2,1H3,(H2,26,32)
Stored Murcko scaffold: n1ccc([CH]Cc2ccc(cc2)N3C=CC=C[CH]3)n1-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.

4930#23252

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.036; 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 · 3139