Molecule card · MolClass #21856

3457

3457: 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: 21856
InChIKey: VAZFEYPFKDVWTR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cccc(c2)S(=O)(=O)NC(Cc3cccc(CN)c3)C(=O)N4CCC(CCN)CC4
Standard InChI: InChI=1S/C30H38N4O4S/c1-38-27-10-8-25(9-11-27)26-6-3-7-28(20-26)39(36,37)33-29(19-23-4-2-5-24(18-23)21-32)30(35)34-16-13-22(12-15-31)14-17-34/h2-11,18,20,22,29,33H,12-17,19,21,31-32H2,1H3
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
3532#21931
3533#21932
4403#22751
4744#23075
5060#23376

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.453; 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 · 3457