Molecule card · MolClass #21645

3231

3231: 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: 21645
InChIKey: BIUVZUVHMAGFKE-HKUYNNGSSA-N
Canonical SMILES: CCC(CC)NC(CC(=O)O)C(=O)N2CCCCC2(CCOC1CCN(CC1)C(=N)N)
Standard InChI: InChI=1S/C22H41N5O4/c1-3-16(4-2)25-19(15-20(28)29)21(30)27-11-6-5-7-17(27)10-14-31-18-8-12-26(13-9-18)22(23)24/h16-19,25H,3-15H2,1-2H3,(H3,23,24)(H,28,29)/t17-,19-/m0/s1
Stored Murcko scaffold: [N]1CCCCC1CCOC2CCNCC2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.282; 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 · 3231