Molecule card · MolClass #20890

2442

2442: 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: 20890
InChIKey: PANTUTJARLKRJF-ROPPNANJSA-N
Canonical SMILES: N=C(N)N1CCC(CC1)OCCC2CCCCN2C(=O)C(N)Cc3ccccc3
Standard InChI: InChI=1S/C22H35N5O2/c23-20(16-17-6-2-1-3-7-17)21(28)27-12-5-4-8-18(27)11-15-29-19-9-13-26(14-10-19)22(24)25/h1-3,6-7,18-20H,4-5,8-16,23H2,(H3,24,25)/t18?,20-/m1/s1
Stored Murcko scaffold: O(CCC1N([CH]CCc2ccccc2)CCCC1)C3CCNCC3

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.

676#19186

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.621; 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 · 2442