Molecule card · MolClass #21047

2616

2616: 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: 21047
InChIKey: WXUZEMMPZJCAKV-UHFFFAOYSA-N
Canonical SMILES: CCCCOCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C28H31N5O5S/c1-2-3-15-37-18-28(17-24(33-38-28)20-7-6-8-21(16-20)26(29)30)27(34)32-22-13-11-19(12-14-22)23-9-4-5-10-25(23)39(31,35)36/h4-14,16H,2-3,15,17-18H2,1H3,(H3,29,30)(H,32,34)(H2,31,35,36)
Stored Murcko scaffold: N=1OC([CH]Nc2ccc(cc2)-c3ccccc3)CC1c4ccccc4

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.

13#18560
613#19123
754#19263
757#19266
760#19269
776#19285
786#19295
792#19301
2040#20511
2452#20899
2582#21014
2589#21021
2591#21023
2637#21067
3156#21574
3356#21761
3424#21825
4002#22366
4316#22667
4325#22675

View all molecules with this 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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.054; 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 · 2616