Molecule card · MolClass #21877

3478

3478: 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: 21877
InChIKey: IOFAZIJFRYJASW-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)C(=O)Nc2cccc(c2)OCc3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C26H28N4O2/c27-26(28)30-15-13-22(14-16-30)25(31)29-23-7-4-8-24(17-23)32-18-19-9-11-21(12-10-19)20-5-2-1-3-6-20/h1-12,17,22H,13-16,18H2,(H3,27,28)(H,29,31)
Stored Murcko scaffold: O(c1cccc(c1)N[CH]C2CCNCC2)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.

3437#21838
3476#21875

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 · 3478