Molecule card · MolClass #22360

3995

3995: 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: 22360
InChIKey: MOJFIQFTZVUDPP-CDZUIXILSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c4cnccc4(NC(Cc2ccccc2)CN3CCCC3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C34H45FN6O3S/c35-16-12-26-14-20-41(21-15-26)34(42)32(23-28-8-10-29(36)11-9-28)39-45(43,44)33-24-37-17-13-31(33)38-30(25-40-18-4-5-19-40)22-27-6-2-1-3-7-27/h1-3,6-11,13,17,24,26,30,32,39H,4-5,12,14-16,18-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3CCCC3)c(SNC([CH]N4CCCCC4)Cc5ccccc5)c1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 636.825 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.579; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3995