Molecule card · MolClass #23179

4854

4854: 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: 23179
InChIKey: YXNCTSMGYYKERU-OAQYLSRUSA-N
Canonical SMILES: NC(=N)NC(=O)c1ccc(cc1)NOC(=O)CN(C2CCCC2)C(=O)C(CC3CCCCC3)NCC(=O)O
Standard InChI: InChI=1S/C26H38N6O6/c27-26(28)30-24(36)18-10-12-19(13-11-18)31-38-23(35)16-32(20-8-4-5-9-20)25(37)21(29-15-22(33)34)14-17-6-2-1-3-7-17/h10-13,17,20-21,29,31H,1-9,14-16H2,(H,33,34)(H4,27,28,30,36)/t21-/m1/s1
Stored Murcko scaffold: O([CH]CN([CH]CCC1CCCCC1)C2CCCC2)Nc3ccccc3

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.324; 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 · 4854