Molecule card · MolClass #23318

5001

5001: 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: 23318
InChIKey: CERCMIMQZDMKPS-LSFURLLWSA-N
Canonical SMILES: COc1ccccc1S(=O)(=O)Oc2cc(C)cc(c2)OCCCC=NN=C(N)N
Standard InChI: InChI=1S/C19H24N4O5S/c1-14-11-15(27-10-6-5-9-22-23-19(20)21)13-16(12-14)28-29(24,25)18-8-4-3-7-17(18)26-2/h3-4,7-9,11-13H,5-6,10H2,1-2H3,(H4,20,21,23)/b22-9+
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.977; 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 · 5001