Molecule card · MolClass #22808

4464

4464: 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: 22808
InChIKey: UVBJNAQZKAECRN-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CNc1ccc(cc1)C(=N)N)nc2cc(ccc23)C(=O)N(CCC(=O)O)c4ccccc4
Standard InChI: InChI=1S/C26H26N6O3/c1-31-22-12-9-18(26(35)32(14-13-24(33)34)20-5-3-2-4-6-20)15-21(22)30-23(31)16-29-19-10-7-17(8-11-19)25(27)28/h2-12,15,29H,13-14,16H2,1H3,(H3,27,28)(H,33,34)
Stored Murcko scaffold: [N]([CH]c1ccc2[nH]c(nc2c1)CNc3ccccc3)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.

4176#22530
4465#22809

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.25; 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 · 4464