Molecule card · MolClass #20312

1838

1838: 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: 20312
InChIKey: KJHRUTUAAXYENA-HXUWFJFHSA-N
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C1(CCCCC1)NC(=O)C(CC2CCCCC2)NCC(=O)O)cn3
Standard InChI: InChI=1S/C25H38N6O4/c26-22(27)19-10-9-18(14-28-19)15-30-24(35)25(11-5-2-6-12-25)31-23(34)20(29-16-21(32)33)13-17-7-3-1-4-8-17/h9-10,14,17,20,29H,1-8,11-13,15-16H2,(H3,26,27)(H,30,35)(H,31,34)(H,32,33)/t20-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2(N[CH]CCC3CCCCC3)CCCCC2

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.45; 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 · 1838