Molecule card · MolClass #19836

1347

1347: 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: 19836
InChIKey: GFDXSQKLCQDKBO-UHFFFAOYSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CC2)CC(=O)O)C3
Standard InChI: InChI=1S/C23H36N6O5S/c1-15-12-17-4-2-6-19(21(17)27-14-15)35(33,34)28-18(5-3-9-26-23(24)25)22(32)29-10-7-16(8-11-29)13-20(30)31/h2,4,6,15-16,18,27-28H,3,5,7-14H2,1H3,(H,30,31)(H4,24,25,26)
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
1353#19842
1361#19850
1685#20159
2042#20513
2142#20607
320#20660

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.636 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.233; 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 · 1347