Molecule card · MolClass #21928

3529

3529: 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: 21928
InChIKey: HMBXCGWDHUVNKU-UHFFFAOYSA-N
Canonical SMILES: CC(C)c2ccc(CCNS(=O)(=O)c1cccc(c1)C(=N)N)cc2
Standard InChI: InChI=1S/C18H23N3O2S/c1-13(2)15-8-6-14(7-9-15)10-11-21-24(22,23)17-5-3-4-16(12-17)18(19)20/h3-9,12-13,21H,10-11H2,1-2H3,(H3,19,20)
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccccc2

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.

LOPAC 01249#1075
439647#9621
3522#21921
4100#22459
4207-4386#24704
24783580#34718
14733532#51651
[O-][N+](=O)c1ccc(CC(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)C(O)=O)cc1#154991

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.754; 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 · 3529