Molecule card · MolClass #22929

4589

4589: 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: 22929
InChIKey: JRPRTXHMCGQVEK-GLGAHBAASA-N
Canonical SMILES: CC14(CC(CC(=O)N4(C(CS1)C(=O)NC(CCCNC(=N)N)C(=O)c3nc2ccccc2s3))Cc5ccc6nc(ccc6(c5))C(F)(F)F)
Standard InChI: InChI=1S/C33H34F3N7O3S2/c1-32-16-19(13-18-8-10-21-20(14-18)9-11-26(40-21)33(34,35)36)15-27(44)43(32)24(17-47-32)29(46)41-23(6-4-12-39-31(37)38)28(45)30-42-22-5-2-3-7-25(22)48-30/h2-3,5,7-11,14,19,23-24H,4,6,12-13,15-17H2,1H3,(H,41,46)(H4,37,38,39)/t19-,23-,24-,32-/m0/s1
Stored Murcko scaffold: n1cccc2cc(ccc12)CC3C[CH]N4C(SCC4[CH]NC[CH]c5nc6ccccc6s5)C3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 697.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.719; 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 · 4589