Molecule card · MolClass #22809

4465

4465: 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: 22809
InChIKey: YXKBQMSJUUUJMM-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CNc1ccc(cc1)C(=N)N)nc2cc(ccc23)C(=O)N(CCCC(=O)O)c4ccccc4
Standard InChI: InChI=1S/C27H28N6O3/c1-32-23-14-11-19(27(36)33(15-5-8-25(34)35)21-6-3-2-4-7-21)16-22(23)31-24(32)17-30-20-12-9-18(10-13-20)26(28)29/h2-4,6-7,9-14,16,30H,5,8,15,17H2,1H3,(H3,28,29)(H,34,35)
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
4464#22808

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.608; 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 · 4465