Molecule card · MolClass #21592

3175

3175: 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: 21592
InChIKey: XGJLGMNSCBGXON-ZJWCPWMHSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)CCCNC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C26H38N4O8/c1-4-15(3)22(25(36)28-18(5-2)26(37)38)29-24(35)19-8-7-13-30(19)21(33)9-6-12-27-23(34)17-14-16(31)10-11-20(17)32/h10-11,14-15,18-19,22,31-32H,4-9,12-13H2,1-3H3,(H,27,34)(H,28,36)(H,29,35)(H,37,38)/t15?,18?,19-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NCCC[CH]N2CCCC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.603 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.106; 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 · 3175