Molecule card · MolClass #19166

656

656: 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: 19166
InChIKey: WIQTYQCYQVCCGF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)CNC(=O)OCc2ccc(cc2)COC(=O)NCC(=O)NCc3ccc(cc3)NC(=N)N
Standard InChI: InChI=1S/C30H36N10O6/c31-27(32)39-23-9-5-19(6-10-23)13-35-25(41)15-37-29(43)45-17-21-1-2-22(4-3-21)18-46-30(44)38-16-26(42)36-14-20-7-11-24(12-8-20)40-28(33)34/h1-12H,13-18H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H4,31,32,39)(H4,33,34,40)
Stored Murcko scaffold: O([CH]NC[CH]NCc1ccccc1)Cc2ccc(cc2)CO[CH]NC[CH]NCc3ccccc3

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.

673#19183
2420#20868
2428#20876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 258.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 632.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.646; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 656