Molecule card · MolClass #22059

3668

3668: 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: 22059
InChIKey: GMJUAQYTADWLFX-UHFFFAOYSA-N
Canonical SMILES: CN(C)c4cccc1c4(cccc1S(=O)(=O)NC(CCCNC2=NCCN2)C(=O)N3CCCCC3)
Standard InChI: InChI=1S/C25H36N6O3S/c1-30(2)22-12-6-10-20-19(22)9-7-13-23(20)35(33,34)29-21(24(32)31-17-4-3-5-18-31)11-8-14-26-25-27-15-16-28-25/h6-7,9-10,12-13,21,29H,3-5,8,11,14-18H2,1-2H3,(H2,26,27,28)
Stored Murcko scaffold: N1=C(NCC1)NCCCC([CH]N2CCCCC2)NSc3cccc4ccccc34

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.005; 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 · 3668