Molecule card · MolClass #21011

2578

2578: 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: 21011
InChIKey: QGNDHUCQYZTDQB-YUIJCWMVSA-N
Canonical SMILES: CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(=O)NC(C(=O)O)C2CCCCC2
Standard InChI: InChI=1S/C26H39N7O8/c1-15(34)21(24(37)32-22(25(38)39)17-6-3-2-4-7-17)31-23(36)19(30-20(35)8-5-13-29-26(27)28)14-16-9-11-18(12-10-16)33(40)41/h9-12,15,17,19,21-22,34H,2-8,13-14H2,1H3,(H,30,35)(H,31,36)(H,32,37)(H,38,39)(H4,27,28,29)/t15?,19-,21-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]NCC2CCCCC2

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.

1009#19498
5035#23352

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 252.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.331; 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 · 2578