Molecule card · MolClass #22128

3746

3746: 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: 22128
InChIKey: BAHWCCUGNLIIBV-UHFFFAOYSA-N
Canonical SMILES: CC1CCCCN1C(=O)N(Cc2ccc(cc2)C(=N)NO)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C25H29N5O4S/c1-18-6-4-5-15-29(18)25(31)30(17-19-9-11-21(12-10-19)24(26)27-32)28-35(33,34)23-14-13-20-7-2-3-8-22(20)16-23/h2-3,7-14,16,18,28,32H,4-6,15,17H2,1H3,(H2,26,27)
Stored Murcko scaffold: S(NN([CH]N1CCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

252#18768
264#18779
275#18790
282#18797
285#18800
288#18803
303#18817
349#18862
2251#20703
4450#22795
4794#23122

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 134.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.85; 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 · 3746