Molecule card · MolClass #20148

1674

1674: 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: 20148
InChIKey: MPJKWNUPXPRDHL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc3c(ccn3(CC(=O)N1CCC(CC1)C(=O)c2ccccc2))c4
Standard InChI: InChI=1S/C23H24N4O2/c24-23(25)19-6-7-20-18(14-19)10-13-27(20)15-21(28)26-11-8-17(9-12-26)22(29)16-4-2-1-3-5-16/h1-7,10,13-14,17H,8-9,11-12,15H2,(H3,24,25)
Stored Murcko scaffold: c1ccc(cc1)[CH]C2CCN([CH]Cn3ccc4ccccc43)CC2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.298; 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 · 1674