Molecule card · MolClass #21042

2611

2611: 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: 21042
InChIKey: WQVRWEUKPWWBBM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCN(C2CCN(CC2)Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C23H29N5O/c24-22(25)19-8-4-9-21(16-19)28-13-5-12-27(23(28)29)20-10-14-26(15-11-20)17-18-6-2-1-3-7-18/h1-4,6-9,16,20H,5,10-15,17H2,(H3,24,25)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(CCC2)C3CCN(Cc4ccccc4)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.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.064; 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 · 2611