Molecule card · MolClass #20592

2125

2125: 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: 20592
InChIKey: LXFFDVVDVWUJRT-OUTSHDOLSA-N
Canonical SMILES: OCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(c3ccc4OCOc4(c3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C30H35FN4O6S/c31-12-8-21-10-14-35(15-11-21)30(37)29(23-6-7-26-27(17-23)41-20-40-26)34-42(38,39)28-18-32-13-9-25(28)33-24(19-36)16-22-4-2-1-3-5-22/h1-7,9,13,17-18,21,24,29,34,36H,8,10-12,14-16,19-20H2,(H,32,33)/t24-,29-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)c4ccc5OCOc5c4)c1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 2125