Molecule card · MolClass #23209

4885

4885: 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: 23209
InChIKey: XJJMRYCODRNFRY-GOTSBHOMSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CC(=O)C4Cc6cccc5CCC(NS(=O)(=O)c2ccc3OCCc3(c2))C(=O)N4c56
Standard InChI: InChI=1S/C28H33N5O5S/c29-28(30)32-11-8-17(9-12-32)14-24(34)23-16-20-3-1-2-18-4-6-22(27(35)33(23)26(18)20)31-39(36,37)21-5-7-25-19(15-21)10-13-38-25/h1-3,5,7,15,17,22-23,31H,4,6,8-14,16H2,(H3,29,30)/t22-,23-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N4c5c(cccc5CC4[CH]CC6CCNCC6)CC3)cc2CC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.702; 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 · 4885