Molecule card · MolClass #22651

4300

4300: 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: 22651
InChIKey: VZKCASWHKFZIEV-UXMRNZNESA-N
Canonical SMILES: CCOC(=O)C(Cc1ccc2ccc(cc2(c1))C(=N)N)c3ccc(cc3)OC4CCNC4
Standard InChI: InChI=1S/C26H29N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-24,29H,2,11-12,14,16H2,1H3,(H3,27,28)/t23-,24?/m0/s1
Stored Murcko scaffold: O(c1ccc(cc1)CCc2ccc3ccccc3c2)C4CNCC4

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.

95#18614
97#18616
105#18624
108#18627
1014#19503
2146#20610
2172#20635
2439#20887
3212#21627
4441#22786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.442; 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 · 4300