Molecule card · MolClass #22235

3864

3864: 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: 22235
InChIKey: UQVKUIPVHPQCPO-VQTJNVASSA-N
Canonical SMILES: NC(Cc1ccccn1)C(=O)N4CCCC4(CC(=O)NCc2ccccc2n3cncn3)
Standard InChI: InChI=1S/C23H27N7O2/c24-20(12-18-7-3-4-10-26-18)23(32)29-11-5-8-19(29)13-22(31)27-14-17-6-1-2-9-21(17)30-16-25-15-28-30/h1-4,6-7,9-10,15-16,19-20H,5,8,11-14,24H2,(H,27,31)/t19-,20+/m0/s1
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2CN[CH]CC3N([CH]CCc4ncccc4)CCC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.423; 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 · 3864