Molecule card · MolClass #22764

4417

4417: 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: 22764
InChIKey: SKIQSXUMPVXFMD-UHFFFAOYSA-N
Canonical SMILES: CCN=C(N)NCCCC(NS(=O)(=O)c2cccc1c2(cccc1N(C)C))C(=O)N3CCCCC3
Standard InChI: InChI=1S/C25H38N6O3S/c1-4-27-25(26)28-16-10-13-21(24(32)31-17-6-5-7-18-31)29-35(33,34)23-15-9-11-19-20(23)12-8-14-22(19)30(2)3/h8-9,11-12,14-15,21,29H,4-7,10,13,16-18H2,1-3H3,(H3,26,27,28)
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc3ccccc23

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.

1916#20387
3584#21978
3621#22014
3632#22024
4193#22546
4416#22763

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.175; 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 · 4417