Molecule card · MolClass #19846

1357

1357: 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: 19846
InChIKey: UVBTUOHHWURWEZ-MOPGFXCFSA-N
Canonical SMILES: CS(=O)(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCCCn2ccnc2)
Standard InChI: InChI=1S/C21H29N5O4S/c1-31(29,30)24-18(15-17-7-3-2-4-8-17)21(28)26-13-5-9-19(26)20(27)23-10-6-12-25-14-11-22-16-25/h2-4,7-8,11,14,16,18-19,24H,5-6,9-10,12-13,15H2,1H3,(H,23,27)/t18-,19+/m1/s1
Stored Murcko scaffold: n1ccn(c1)CCCN[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.898; 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 · 1357