Molecule card · MolClass #23141

4813

4813: 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: 23141
InChIKey: LFAYUBSWULZFEZ-ISILISOKSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)CCCn5ccnc5
Standard InChI: InChI=1S/C34H50N10O6/c35-31(36)39-27-11-9-26(10-12-27)24-38-32(46)42-18-22-44(23-19-42)34(48)50-29-6-1-4-28(5-2-7-29)49-33(47)43-20-16-41(17-21-43)30(45)8-3-14-40-15-13-37-25-40/h9-13,15,25,28-29H,1-8,14,16-24H2,(H,38,46)(H4,35,36,39)/t28-,29+
Stored Murcko scaffold: n1ccn(c1)CCC[CH]N2CCN([CH]OC3CCCC(O[CH]N4CCN([CH]NCc5ccccc5)CC4)CCC3)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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 694.826 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.667; 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 · 4813