Molecule card · MolClass #18732

216

216: 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: 18732
InChIKey: WIQWZMXJFYDPOU-HMTLIYDFSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)Nc2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C28H39N11O7/c29-26(30)33-14-4-8-21(38-28(43)46-17-18-6-2-1-3-7-18)24(41)35-16-23(40)37-22(9-5-15-34-27(31)32)25(42)36-19-10-12-20(13-11-19)39(44)45/h1-3,6-7,10-13,21-22H,4-5,8-9,14-17H2,(H,35,41)(H,36,42)(H,37,40)(H,38,43)(H4,29,30,33)(H4,31,32,34)/t21-,22?/m0/s1
Stored Murcko scaffold: O([CH]NC[CH]NC[CH]NC[CH]Nc1ccccc1)Cc2ccccc2

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 295.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 641.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.756; 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 · 216