Molecule card · MolClass #21224

2796

2796: 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: 21224
InChIKey: VHXKYJXXTFBZQG-NXYGQSRBSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCCC2(CO))C3
Standard InChI: InChI=1S/C22H36N6O4S/c1-15-12-16-6-4-9-19(20(16)26-13-15)33(31,32)27-18(8-5-10-25-22(23)24)21(30)28-11-3-2-7-17(28)14-29/h4,6,9,15,17-18,26-27,29H,2-3,5,7-8,10-14H2,1H3,(H4,23,24,25)/t15?,17-,18?/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc3c2NCCC3

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.

263#18778
304#18818
548#19058
1013#19502
1300#19789
1304#19793
1307#19796
1316#19805
1319#19808
1320#19809
1324#19813
1328#19817
1334#19823
1345#19834
1347#19836
1353#19842
1361#19850
1685#20159
2042#20513
2142#20607

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.147; 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 · 2796