Molecule card · MolClass #21439

3020

3020: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21439
InChIKey: RXJPRQQRAZIIET-MSOLQXFVSA-O
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C2CCN=[N+]2(C(=O)C(CC1CCCCC1)NCC(=O)O))cn3
Standard InChI: InChI=1S/C22H31N7O4/c23-20(24)16-7-6-15(11-25-16)12-27-21(32)18-8-9-28-29(18)22(33)17(26-13-19(30)31)10-14-4-2-1-3-5-14/h6-7,11,14,17-18,26H,1-5,8-10,12-13H2,(H4-,23,24,27,30,31,32)/p+1/t17-,18+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2[N+](=NCC2)[CH]CCC3CCCCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.769; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3020