Molecule card · MolClass #22670

4319

4319: 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: 22670
InChIKey: QPVJNHIUHXGDQT-OPMPHALZSA-N
Canonical SMILES: CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(=O)NC(C)c2ccccc2
Standard InChI: InChI=1S/C26H35N7O6/c1-16(19-7-4-3-5-8-19)30-25(37)23(17(2)34)32-24(36)21(31-22(35)9-6-14-29-26(27)28)15-18-10-12-20(13-11-18)33(38)39/h3-5,7-8,10-13,16-17,21,23,34H,6,9,14-15H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H4,27,28,29)/t16-,17?,21-,23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN[CH]CCc2ccccc2

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.

958#19447
2484#20925
4639#22974

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.141; 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 · 4319