Molecule card · MolClass #18808

293

293: 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: 18808
InChIKey: TYXLHQSDADSIAB-DJNXLDHESA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)CNC(=O)C(CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C21H35N9O5S/c22-20(23)26-10-4-8-16(13-31)29-18(32)12-28-19(33)17(9-5-11-27-21(24)25)30-36(34,35)14-15-6-2-1-3-7-15/h1-3,6-7,13,16-17,30H,4-5,8-12,14H2,(H,28,33)(H,29,32)(H4,22,23,26)(H4,24,25,27)/t16?,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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 253.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.145; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 293