Molecule card · MolClass #18953

440

440: 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: 18953
InChIKey: DPZVTQVXAOEXJM-GUDVDZBRSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCC3(C(=O)NC(C(=O)O)c2ccccc2)
Standard InChI: InChI=1S/C23H26N4O4/c24-20(25)16-11-9-14(10-12-16)13-26-21(28)17-7-4-8-18(17)22(29)27-19(23(30)31)15-5-2-1-3-6-15/h1-3,5-6,9-12,17-19H,4,7-8,13H2,(H3,24,25)(H,26,28)(H,27,29)(H,30,31)/t17-,18-,19-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2CCCC2[CH]NCc3ccccc3

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.

439#18952
454#18967
3369#21774

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.204; 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 · 440