Molecule card · MolClass #21841

3441

3441: 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: 21841
InChIKey: XIBQTLNUGOHWIX-UHFFFAOYSA-N
Canonical SMILES: NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccccc4
Standard InChI: InChI=1S/C29H35N5O3S/c30-15-12-21-13-16-34(17-14-21)29(35)27(19-22-6-4-10-25(18-22)28(31)32)33-38(36,37)26-11-5-9-24(20-26)23-7-2-1-3-8-23/h1-11,18,20-21,27,33H,12-17,19,30H2,(H3,31,32)
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc(c3)-c4ccccc4

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.

3435#21836
3440#21840
3454#21854
3457#21856
3532#21931
3533#21932
4403#22751
4744#23075
5060#23376

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.026; 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 · 3441