Molecule card · MolClass #22298

3931

3931: 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: 22298
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Canonical SMILES: Cc1cc2cc(ccc2(o1))NC(=NC4CCCCN(CC(=O)N3CCCC3)C4(=O))C(C#N)=C(O)OCCCCO
Standard InChI: InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,24,35,38H,2-8,11-15,19H2,1H3,(H,31,32)/b29-23+/t24-/m0/s1
Stored Murcko scaffold: N(=CNc1ccc2occc2c1)C3[CH]N(C[CH]N4CCCC4)CCCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.327; 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 · 3931