Molecule card · MolClass #19753

1264

1264: 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: 19753
InChIKey: PQBCMKLFEMRYGK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C21H26N6O5S/c1-2-32-21(29)17(11-13-4-3-5-15(10-13)20(24)25)27-18(28)12-26-33(30,31)16-8-6-14(7-9-16)19(22)23/h3-10,17,26H,2,11-12H2,1H3,(H3,22,23)(H3,24,25)(H,27,28)
Stored Murcko scaffold: S(NC[CH]NCCc1ccccc1)c2ccccc2

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.

1229#19718
1242#19731
1247#19736
1248#19737
1250#19739
1252#19741
2736#21164
3277#21690
4013#22374
4881#23205

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.36; 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 · 1264