Molecule card · MolClass #23075

4744

4744: 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: 23075
InChIKey: FEFPMRFHQVSSQC-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCC(CCN)CC4
Standard InChI: InChI=1S/C32H41N5O4S/c1-22(2)41-28-11-9-25(10-12-28)26-6-4-8-29(21-26)42(39,40)36-30(20-24-5-3-7-27(19-24)31(34)35)32(38)37-17-14-23(13-16-33)15-18-37/h3-12,19,21-23,30,36H,13-18,20,33H2,1-2H3,(H3,34,35)
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc(c3)-c4ccccc4

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.

3435#21836
3440#21840
3441#21841
3454#21854
3457#21856
3532#21931
3533#21932
4403#22751
5060#23376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.824; 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 · 4744