Molecule card · MolClass #19424

935

935: 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: 19424
InChIKey: NTRNTTCHZGZBAI-AHTKWCMKSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N2CCCC2(C(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1)
Standard InChI: InChI=1S/C29H43N7O8/c1-29(2,3)44-28(43)35-20(17-22(37)38)26(42)36-16-8-12-21(36)24(40)34-19(11-7-14-33-27(30)31)23(39)25(41)32-15-13-18-9-5-4-6-10-18/h4-6,9-10,19-21H,7-8,11-17H2,1-3H3,(H,32,41)(H,34,40)(H,35,43)(H,37,38)(H4,30,31,33)/t19-,20-,21?/m0/s1
Stored Murcko scaffold: [N]1CCCC1[CH]NC[CH][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.

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 235.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 617.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.378; 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 · 935