Molecule card · MolClass #21537

3119

3119: 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: 21537
InChIKey: CXLUJOPSFZJSPF-GQCTYLIASA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)N2CCC(CC2)N(CC=Cc3cccc(c3)C(=N)N)S(=O)(=O)CC(=O)O
Standard InChI: InChI=1S/C25H32N4O8S2/c1-36-21-8-9-22(37-2)23(16-21)39(34,35)28-13-10-20(11-14-28)29(38(32,33)17-24(30)31)12-4-6-18-5-3-7-19(15-18)25(26)27/h3-9,15-16,20H,10-14,17H2,1-2H3,(H3,26,27)(H,30,31)/b6-4+
Stored Murcko scaffold: S(c1ccccc1)N2CCC(NCC=Cc3ccccc3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 197.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.969; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3119