Molecule card · MolClass #22248

3880

3880: 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: 22248
InChIKey: NIALXKZFAZNYPR-UHFFFAOYSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(NS(=O)(=O)c2ccc3ccccc3(c2))c4ccc(cc4)C(=N)NN
Standard InChI: InChI=1S/C25H29N5O3S/c1-30(21-8-4-5-9-21)25(31)23(18-10-12-19(13-11-18)24(26)28-27)29-34(32,33)22-15-14-17-6-2-3-7-20(17)16-22/h2-3,6-7,10-16,21,23,29H,4-5,8-9,27H2,1H3,(H2,26,28)
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)c3ccccc3)C4CCCC4

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.466; 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 · 3880