Molecule card · MolClass #20936

2495

2495: 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: 20936
InChIKey: VNLJSLUCOGWELL-NHFHULPWSA-N
Canonical SMILES: CC3CCN(C(=O)C(CCCN=C(N)N)N(C)S(=O)(=O)c2cccc1CC(C)CNc12)C(C3)C(=O)O
Standard InChI: InChI=1S/C24H38N6O5S/c1-15-9-11-30(19(13-15)23(32)33)22(31)18(7-5-10-27-24(25)26)29(3)36(34,35)20-8-4-6-17-12-16(2)14-28-21(17)20/h4,6,8,15-16,18-19,28H,5,7,9-14H2,1-3H3,(H,32,33)(H4,25,26,27)/t15-,16?,18?,19+/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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.051; 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 · 2495