Molecule card · MolClass #19167

657

657: 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: 19167
InChIKey: WCUOYKHMNXJBBU-ISILISOKSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCC5CCNCC5
Standard InChI: InChI=1S/C34H54N10O6/c35-30(36)40-27-9-7-25(8-10-27)23-38-31(45)41-15-19-43(20-16-41)33(47)49-28-3-1-5-29(6-2-4-28)50-34(48)44-21-17-42(18-22-44)32(46)39-24-26-11-13-37-14-12-26/h7-10,26,28-29,37H,1-6,11-24H2,(H,38,45)(H,39,46)(H4,35,36,40)/t28-,29+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]NCC5CCNCC5)CC4)CCC3

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 698.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.415; 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 · 657