Molecule card · MolClass #22572

4220

4220: 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: 22572
InChIKey: YHUDIIDXKHIBEX-PMTAXLFXSA-N
Canonical SMILES: CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(N)=O
Standard InChI: InChI=1S/C18H27N7O6/c1-10(26)15(16(19)28)24-17(29)13(23-14(27)3-2-8-22-18(20)21)9-11-4-6-12(7-5-11)25(30)31/h4-7,10,13,15,26H,2-3,8-9H2,1H3,(H2,19,28)(H,23,27)(H,24,29)(H4,20,21,22)/t10?,13-,15-/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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.613; 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 · 4220