Molecule card · MolClass #19463

974

974: 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: 19463
InChIKey: YYZKHEUYNRGIBJ-ARFHVFGLSA-N
Canonical SMILES: CCOC(=O)CN(NC(C)=O)C(=O)C1CCCCC1(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C20H34N6O6/c1-3-32-17(29)11-26(25-13(2)28)19(31)16-9-5-4-8-15(16)18(30)24-14(12-27)7-6-10-23-20(21)22/h12,14-16H,3-11H2,1-2H3,(H,24,30)(H,25,28)(H4,21,22,23)/t14-,15+,16+/m0/s1
Stored Murcko scaffold: C1CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.287; 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 · 974