Molecule card · MolClass #20304

1830

1830: 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: 20304
InChIKey: LGGXLOFWVITLCU-CABCVRRESA-N
Canonical SMILES: Cn3nc(nc3(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O)))C(=N)N
Standard InChI: InChI=1S/C21H32N8O4/c1-28-16(26-19(27-28)18(22)23)11-25-20(32)15-8-5-9-29(15)21(33)14(24-12-17(30)31)10-13-6-3-2-4-7-13/h5,8,13-15,24H,2-4,6-7,9-12H2,1H3,(H3,22,23)(H,25,32)(H,30,31)/t14-,15+/m1/s1
Stored Murcko scaffold: n1cnc([nH]1)CN[CH]C2C=CCN2[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: 11; 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: 179.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.519; 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 · 1830