Molecule card · MolClass #22020

3628

3628: 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: 22020
InChIKey: JISRPFPILQLBPD-LFBWEABOSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)C3CCC2CCC(Cc1ccccc1)C(=O)N23)C4(O)
Standard InChI: InChI=1S/C22H31N5O3/c23-22(24)26-12-4-7-17(21(26)30)25-19(28)18-11-10-16-9-8-15(20(29)27(16)18)13-14-5-2-1-3-6-14/h1-3,5-6,15-18,21,30H,4,7-13H2,(H3,23,24)(H,25,28)/t15?,16-,17-,18-,21?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3C([CH]NC4CNCCC4)CCC3CC2

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.

3575#21970

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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 · 3628