Molecule card · MolClass #20314

1840

1840: 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: 20314
InChIKey: XLGQBSAFMBZUFQ-MSOLQXFVSA-N
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C2CCNN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cn3
Standard InChI: InChI=1S/C22H33N7O4/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/h6-7,11,14,17-18,26,28H,1-5,8-10,12-13H2,(H3,23,24)(H,27,32)(H,30,31)/t17-,18+/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CCC3CCCCC3)NCC2

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.352; 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 · 1840