Molecule card · MolClass #19654

1165

1165: 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: 19654
InChIKey: ZVNHRZQYSPNJCW-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC4OCCN(Nc2ccc(cc2)c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C26H27N5O3/c27-25(28)21-8-6-18(7-9-21)17-29-24(32)16-23-26(33)31(14-15-34-23)30-22-12-10-20(11-13-22)19-4-2-1-3-5-19/h1-13,23,30H,14-17H2,(H3,27,28)(H,29,32)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)Nc3ccc(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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.94; 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 · 1165