Molecule card · MolClass #23322

5005

5005: 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: 23322
InChIKey: XYVYWDGJUBFXHA-RARQCXRASA-N
Canonical SMILES: NC(=N)NCCCC1NC(=O)C2CCCN2(C(=O)C(NC=O)NC(=O)CCCCCCNC(=O)C1(=O))
Standard InChI: InChI=1S/C22H36N8O6/c23-22(24)26-11-5-7-14-17(33)20(35)25-10-4-2-1-3-9-16(32)29-18(27-13-31)21(36)30-12-6-8-15(30)19(34)28-14/h13-15,18H,1-12H2,(H,25,35)(H,27,31)(H,28,34)(H,29,32)(H4,23,24,26)/t14-,15?,18-/m0/s1
Stored Murcko scaffold: [CH]1[CH]CN[CH]C2N([CH]CN[CH]CCCCCCN1)CCC2

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.969; 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 · 5005