Molecule card · MolClass #19644

1155

1155: 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: 19644
InChIKey: BPPNPBQJRWCUDE-RJADORODSA-N
Canonical SMILES: CC4CCN(C(=O)C(CC(=O)NCC1CCCN(C1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3(c2))C(C4)C(=O)O
Standard InChI: InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)C[CH]NCC2CNCCC2)c3ccc4ccccc4c3

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.

3630#22022
4070#22429
4671#23005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.769; 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 · 1155