Molecule card · MolClass #22994

4660

4660: 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: 22994
InChIKey: ACORKAWLGZABTM-OAQYLSRUSA-N
Canonical SMILES: OC(=O)CNC(CC1CCCCC1)C(=O)N(CC(=O)ONCC2CCNCC2)C3CCCC3
Standard InChI: InChI=1S/C24H42N4O5/c29-22(30)16-26-21(14-18-6-2-1-3-7-18)24(32)28(20-8-4-5-9-20)17-23(31)33-27-15-19-10-12-25-13-11-19/h18-21,25-27H,1-17H2,(H,29,30)/t21-/m1/s1
Stored Murcko scaffold: O([CH]CN([CH]CCC1CCCCC1)C2CCCC2)NCC3CCNCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 120 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.99; 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 · 4660