Molecule card · MolClass #23237

4915

4915: 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: 23237
InChIKey: OYDOPLZDDBTLCK-LJQANCHMSA-N
Canonical SMILES: NC(=N)c3ccc(CNC(=O)C1(CCCC1)NC(=O)C(CC2CCCCC2)NCC(=O)O)cn3
Standard InChI: InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2(N[CH]CCC3CCCCC3)CCCC2

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: 472.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.119; 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 · 4915