Molecule card · MolClass #21876

3477

3477: 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: 21876
InChIKey: VWMGTUPGKZBWFL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCCC(C1)C(=O)Nc2cccc(c2)OCc3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C26H28N4O2/c27-26(28)30-15-5-8-22(17-30)25(31)29-23-9-4-10-24(16-23)32-18-19-11-13-21(14-12-19)20-6-2-1-3-7-20/h1-4,6-7,9-14,16,22H,5,8,15,17-18H2,(H3,27,28)(H,29,31)
Stored Murcko scaffold: O(c1cccc(c1)N[CH]C2CNCCC2)Cc3ccc(cc3)-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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.337; 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 · 3477