Molecule card · MolClass #20625

2161

2161: 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: 20625
InChIKey: HCOGBTBBUQFXHI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c2cccc(c2)OCCNc3ccncc3)S(=O)(=O)c4ccc(C)cc4
Standard InChI: InChI=1S/C27H27N3O5S2/c1-21-6-10-26(11-7-21)36(31,32)30(37(33,34)27-12-8-22(2)9-13-27)24-4-3-5-25(20-24)35-19-18-29-23-14-16-28-17-15-23/h3-17,20H,18-19H2,1-2H3,(H,28,29)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)N(Sc3ccccc3)Sc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.654 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.32; 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 · 2161