Molecule card · MolClass #22990

4656

4656: 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: 22990
InChIKey: BRDWSYKDGOVQJG-UHFFFAOYSA-N
Canonical SMILES: CC(C)COCC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C28H31N5O5S/c1-18(2)16-37-17-28(15-24(33-38-28)20-6-5-7-21(14-20)26(29)30)27(34)32-22-12-10-19(11-13-22)23-8-3-4-9-25(23)39(31,35)36/h3-14,18H,15-17H2,1-2H3,(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
2616#21047
2637#21067
3156#21574
3356#21761
3424#21825
4002#22366
4316#22667

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: 11; 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: 3.782; 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 · 4656