Molecule card · MolClass #21977

3583

3583: 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: 21977
InChIKey: UHUZMOLBOOQOEK-UHFFFAOYSA-N
Canonical SMILES: Nc1ccccc1N2CCC(CC2)COc3ccc4CCN(Cc4(c3))C(N)=N
Standard InChI: InChI=1S/C22H29N5O/c23-20-3-1-2-4-21(20)26-10-7-16(8-11-26)15-28-19-6-5-17-9-12-27(22(24)25)14-18(17)13-19/h1-6,13,16H,7-12,14-15,23H2,(H3,24,25)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)CC3CCN(c4ccccc4)CC3

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.

3566#21965
5063#23379

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.033; 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 · 3583