Molecule card · MolClass #19477

988

988: 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: 19477
InChIKey: OAJHMSKNDLLWQJ-GVDBMIGSSA-N
Canonical SMILES: CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)C1CCCCC1(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C23H40N6O7/c1-5-35-18(31)13-29(28-22(34)36-23(2,3)4)20(33)17-11-7-6-10-16(17)19(32)27-15(14-30)9-8-12-26-21(24)25/h14-17H,5-13H2,1-4H3,(H,27,32)(H,28,34)(H4,24,25,26)/t15-,16+,17+/m0/s1
Stored Murcko scaffold: C1CCCCC1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.184; 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 · 988