Molecule card · MolClass #22057

3666

3666: 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: 22057
InChIKey: WGULUTNCVAQTPD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))S(=O)(=O)Nc3ccc(C)c(CC(=O)NCc2ccc(cc2)C(=N)N)c3(O)
Standard InChI: InChI=1S/C25H28N4O6S/c1-15-4-10-20(29-36(32,33)18-9-11-21(34-2)22(12-18)35-3)24(31)19(15)13-23(30)28-14-16-5-7-17(8-6-16)25(26)27/h4-12,29,31H,13-14H2,1-3H3,(H3,26,27)(H,28,30)
Stored Murcko scaffold: S(Nc1cccc(c1)C[CH]NCc2ccccc2)c3ccccc3

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.

3559#21958
3565#21964
3570#21966
3588#21982
3599#21993
3615#22008
4750#23081
4756#23086

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.274; 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 · 3666