Molecule card · MolClass #21189

2761

2761: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21189
InChIKey: BSUGZKLIRUEXFN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C4Oc2ccccc2N(CCCCCN3CCCCC3)C4(=O)
Standard InChI: InChI=1S/C25H32N4O2/c26-24(27)20-11-9-10-19(18-20)23-25(30)29(21-12-3-4-13-22(21)31-23)17-8-2-7-16-28-14-5-1-6-15-28/h3-4,9-13,18,23H,1-2,5-8,14-17H2,(H3,26,27)
Stored Murcko scaffold: O1c2ccccc2N([CH]C1c3ccccc3)CCCCCN4CCCCC4

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.

1195#19684
1231#19720
4385#22733

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.771; 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 · 2761