Molecule card · MolClass #23279

4959

4959: 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: 23279
InChIKey: FFVZTRXLNYRGPL-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CCc1ccc(cc1)C(=N)N)nc2cc(ccc23)C(=O)N(CC(=O)O)c4ccccc4
Standard InChI: InChI=1S/C26H25N5O3/c1-30-22-13-12-19(26(34)31(16-24(32)33)20-5-3-2-4-6-20)15-21(22)29-23(30)14-9-17-7-10-18(11-8-17)25(27)28/h2-8,10-13,15H,9,14,16H2,1H3,(H3,27,28)(H,32,33)
Stored Murcko scaffold: [N]([CH]c1ccc2[nH]c(nc2c1)CCc3ccccc3)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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.494; 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 · 4959