Molecule card · MolClass #19868

1379

1379: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19868
InChIKey: XSPSMIAIZLBNQS-RTWAWAEBSA-N
Canonical SMILES: CS(=O)(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCc2ccc(CN)cc2)
Standard InChI: InChI=1S/C23H30N4O4S/c1-32(30,31)26-20(14-17-6-3-2-4-7-17)23(29)27-13-5-8-21(27)22(28)25-16-19-11-9-18(15-24)10-12-19/h2-4,6-7,9-12,20-21,26H,5,8,13-16,24H2,1H3,(H,25,28)/t20-,21+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

1029#19518
1030#19519
1043#19532
2107#20574
2419#20867
2546#20980
2563#20996
2640#21070
3708#22094
3709#22095

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.316; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1379