Molecule card · MolClass #22065

3674

3674: 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: 22065
InChIKey: GGFWOXOTHNAREN-UHFFFAOYSA-N
Canonical SMILES: CN(C)c4cccc1c4(cccc1S(=O)(=O)NC(CCCNC2=NCCCN2)C(=O)N3CCCCC3)
Standard InChI: InChI=1S/C26H38N6O3S/c1-31(2)23-13-6-11-21-20(23)10-7-14-24(21)36(34,35)30-22(25(33)32-18-4-3-5-19-32)12-8-15-27-26-28-16-9-17-29-26/h6-7,10-11,13-14,22,30H,3-5,8-9,12,15-19H2,1-2H3,(H2,27,28,29)
Stored Murcko scaffold: N1=C(NCCC1)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: 514.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.363; 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 · 3674