Molecule card · MolClass #20443

1972

1972: 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: 20443
InChIKey: XFGCXTXGHFXVPV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)N2CCC(CC2)N(Cc3ccc4ccc(cc4(c3))C(=N)N)S(=O)(=O)CC(=O)O
Standard InChI: InChI=1S/C27H32N4O8S2/c1-38-23-7-8-24(39-2)25(15-23)41(36,37)30-11-9-22(10-12-30)31(40(34,35)17-26(32)33)16-18-3-4-19-5-6-20(27(28)29)14-21(19)13-18/h3-8,13-15,22H,9-12,16-17H2,1-2H3,(H3,28,29)(H,32,33)
Stored Murcko scaffold: S(c1ccccc1)N2CCC(NCc3ccc4ccccc4c3)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.

1968#20439

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.633; 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 · 1972