Molecule card · MolClass #22188

3815

3815: 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: 22188
InChIKey: YVTCTFXAJWGFNX-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2S(C)(=O)=O)OCC(O)CON=C(N)N
Standard InChI: InChI=1S/C18H23N3O8S2/c1-12-7-14(27-10-13(22)11-28-21-18(19)20)9-15(8-12)29-31(25,26)17-6-4-3-5-16(17)30(2,23)24/h3-9,13,22H,10-11H2,1-2H3,(H4,19,20,21)
Stored Murcko scaffold: O(Sc1ccccc1)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.

1020140#12574
239#18755
247#18763
250#18766
254#18770
260#18775
271#18786
240#18791
281#18796
1188#19677
1588#20062
1591#20065
2207#20666
2218#20676
2234#20689
2296#20746
2689#21118
2745#21173
3362#21767
3377#21780

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.927; 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 · 3815