Molecule card · MolClass #21714

3304

3304: 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: 21714
InChIKey: LWOQSODVGCORTJ-SYJJWHGVSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CN2CCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C19H28N6O5S/c20-19(21)25-9-4-7-14(18(25)28)22-16(26)11-24-10-8-15(17(24)27)23-31(29,30)12-13-5-2-1-3-6-13/h1-3,5-6,14-15,18,23,28H,4,7-12H2,(H3,20,21)(H,22,26)/t14-,15?,18?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CNCCC2)CC1)Cc3ccccc3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.185; 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 · 3304