Molecule card · MolClass #22155

3780

3780: 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: 22155
InChIKey: VCYFWZDOMQXEPT-NOCHOARKSA-N
Canonical SMILES: COc1ccc(cc1)CC(NC(=O)C(Cc2ccc3ccccc3(c2))NC(=O)OCc4ccccc4)P(=O)(O)c5ccccc5
Standard InChI: InChI=1S/C36H35N2O6P/c1-43-31-20-17-26(18-21-31)24-34(45(41,42)32-14-6-3-7-15-32)38-35(39)33(37-36(40)44-25-27-10-4-2-5-11-27)23-28-16-19-29-12-8-9-13-30(29)22-28/h2-22,33-34H,23-25H2,1H3,(H,37,40)(H,38,39)(H,41,42)/t33-,34+/m1/s1
Stored Murcko scaffold: O([CH]NC([CH]NC(Pc1ccccc1)Cc2ccccc2)Cc3ccc4ccccc4c3)Cc5ccccc5

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.

4475#22819

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.383; 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 · 3780