Molecule card · MolClass #20978

2544

2544: 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: 20978
InChIKey: SOSFYKAWHPHUEP-POYWMZSBSA-N
Canonical SMILES: CC(O)C(NC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(=O)NC(C)Cc2ccccc2
Standard InChI: InChI=1S/C27H37N7O6/c1-17(15-19-7-4-3-5-8-19)31-26(38)24(18(2)35)33-25(37)22(32-23(36)9-6-14-30-27(28)29)16-20-10-12-21(13-11-20)34(39)40/h3-5,7-8,10-13,17-18,22,24,35H,6,9,14-16H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H4,28,29,30)/t17-,18?,22-,24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]NCCc2ccccc2

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.

590#19100
593#19103
2243#20695
2344#20792
2354#20802
2363#20811
3194#21611
3302#21712
3836#22209
4477#22821
4478#22822

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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.233; 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 · 2544