Molecule card · MolClass #21085

2655

2655: 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: 21085
InChIKey: ZPNBQEDEANVIRN-FCQITHMZSA-N
Canonical SMILES: N#CC(=Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCC2CCC(N)CC2)
Standard InChI: InChI=1S/C22H28N4O2/c23-14-18(13-16-5-2-1-3-6-16)22(28)26-12-4-7-20(26)21(27)25-15-17-8-10-19(24)11-9-17/h1-3,5-6,13,17,19-20H,4,7-12,15,24H2,(H,25,27)/b18-13+/t17?,19?,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCCC2[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.978; 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 · 2655