Molecule card · MolClass #18811

296

296: 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: 18811
InChIKey: ZYECEUZMVSGTMR-UHFFFAOYSA-N
Canonical SMILES: CCC(C)C(NC(=O)c1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C32H43N9O9/c1-3-19(2)27(40-28(45)20-8-5-4-6-9-20)31(48)39-24(15-16-26(43)44)29(46)36-18-25(42)38-23(10-7-17-35-32(33)34)30(47)37-21-11-13-22(14-12-21)41(49)50/h4-6,8-9,11-14,19,23-24,27H,3,7,10,15-18H2,1-2H3,(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,40,45)(H,43,44)(H4,33,34,35)
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]NC[CH]NC[CH]NC[CH]Nc2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 25; CDK 2.12 · 2026-08-19
Topological polar surface area: 290.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 697.74 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.089; 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 · 296