Molecule card · MolClass #21924

3525

3525: 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: 21924
InChIKey: YUWYJLZMNVWJKP-XYIAWKELSA-O
Canonical SMILES: COC(CO)C(=O)NC(C(C)C)C(=O)N2C3CC(O)C(O)CC3(CC2(C(=O)NCCC1=CC[N+](C1)=C(N)N))
Standard InChI: InChI=1S/C25H42N6O7/c1-13(2)21(29-23(36)20(12-32)38-3)24(37)31-16-10-19(34)18(33)9-15(16)8-17(31)22(35)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-34H,4,6-12H2,1-3H3,(H5,26,27,28,29,35,36)/p+1/t15-,16+,17+,18+,19+,20-,21+/m1/s1
Stored Murcko scaffold: [N]1C([CH]NCCC2=CC[NH+]C2)CC3CCCCC13

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.

3698#22085
4109#22468
5062#23378

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.357; 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 · 3525