Molecule card · MolClass #21772

3367

3367: 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: 21772
InChIKey: RAURZNVEMFWNFC-UHFFFAOYSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)CC(=O)O)CC2)C3
Standard InChI: InChI=1S/C26H40N6O7S/c1-17-14-19-4-2-6-21(24(19)30-16-17)40(37,38)31-20(5-3-10-29-26(27)28)25(36)32-11-7-18(8-12-32)9-13-39-23(35)15-22(33)34/h2,4,6,17-18,20,30-31H,3,5,7-16H2,1H3,(H,33,34)(H4,27,28,29)
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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 214.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.863; 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 · 3367