Molecule card · MolClass #19274

765

765: 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: 19274
InChIKey: ZKEXKWQUJJJULZ-GBXCKJPGSA-N
Canonical SMILES: O=C1CCCNC(=O)COc4ccc(cc4(CNC(=O)C3CCCN3(C(=O)C(N1)C2CCCCC2)))Cl
Standard InChI: InChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
Stored Murcko scaffold: O1c2ccccc2CN[CH]C3N([CH]C(N[CH]CCCN[CH]C1)C4CCCCC4)CCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.034 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.179; 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 · 765