Molecule card · MolClass #22757

4409

4409: 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: 22757
InChIKey: JSYSVWSLIVHYFY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N1CCC(CC1)COc2ccc3CCN(Cc3(c2))C(=N)N
Standard InChI: InChI=1S/C18H26N4O2/c1-13(23)21-7-4-14(5-8-21)12-24-17-3-2-15-6-9-22(18(19)20)11-16(15)10-17/h2-3,10,14H,4-9,11-12H2,1H3,(H3,19,20)
Stored Murcko scaffold: [N]1CCC(COc2ccc3c(c2)CNCC3)CC1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.351; 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 · 4409