Molecule card · MolClass #23138

4810

4810: 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: 23138
InChIKey: AXILADQNESPWAT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(c(F)c2)N3CCOCC3)c4ccccc4
Standard InChI: InChI=1S/C25H25FN4O3/c26-21-16-19(9-10-22(21)30-11-13-32-14-12-30)29-25(31)23(17-5-2-1-3-6-17)33-20-8-4-7-18(15-20)24(27)28/h1-10,15-16,23H,11-14H2,(H3,27,28)(H,29,31)
Stored Murcko scaffold: O(c1ccccc1)C([CH]Nc2ccc(cc2)N3CCOCC3)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: 6; 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: 100.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.95; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4810