Molecule card · MolClass #21722

3313

3313: 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: 21722
InChIKey: UDXDAUOTKAPZMJ-NCXVZUCISA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)CC(c2ccccc2)c3ccncc3)
Standard InChI: InChI=1S/C26H34N4O2/c27-22-10-8-19(9-11-22)18-29-26(32)24-7-4-16-30(24)25(31)17-23(20-5-2-1-3-6-20)21-12-14-28-15-13-21/h1-3,5-6,12-15,19,22-24H,4,7-11,16-18,27H2,(H,29,32)/t19?,22?,23?,24-/m0/s1
Stored Murcko scaffold: n1ccc(cc1)C(c2ccccc2)C[CH]N3CCCC3[CH]NCC4CCCCC4

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: 6; 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: 88.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.284; 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 · 3313