Molecule card · MolClass #21589

3171

3171: 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: 21589
InChIKey: OAJRNWZKUQCUPI-ZOQLTMJBSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)CC(C2CCCCC2)c3ccccc3)
Standard InChI: InChI=1S/C27H41N3O2/c28-23-15-13-20(14-16-23)19-29-27(32)25-12-7-17-30(25)26(31)18-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1,3-4,8-9,20,22-25H,2,5-7,10-19,28H2,(H,29,32)/t20?,23?,24?,25-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C(C[CH]N2CCCC2[CH]NCC3CCCCC3)C4CCCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.994; 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 · 3171