Molecule card · MolClass #23042

4709

4709: 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: 23042
InChIKey: MHMSYXOVNQSRJW-DEOSSOPVSA-N
Canonical SMILES: COc1ccc(cc1)n5nc(cc5(C(=O)Cc2ccc(cc2)c4ccccc4(CN3CCC(O)C3)))C(F)(F)F
Standard InChI: InChI=1S/C30H28F3N3O3/c1-39-25-12-10-23(11-13-25)36-27(17-29(34-36)30(31,32)33)28(38)16-20-6-8-21(9-7-20)26-5-3-2-4-22(26)18-35-15-14-24(37)19-35/h2-13,17,24,37H,14-16,18-19H2,1H3/t24-/m0/s1
Stored Murcko scaffold: n1ccc([CH]Cc2ccc(cc2)-c3ccccc3CN4CCCC4)n1-c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.544; 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 · 4709