Molecule card · MolClass #20934

2493

2493: 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: 20934
InChIKey: IAHFYMPWOQDKNM-HVUWCZLESA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CNC(=O)C(CCNC(=O)c1ccccn1)NS(=O)(=O)Cc2ccccc2)C3(O)
Standard InChI: InChI=1S/C25H34N8O6S/c26-25(27)33-14-6-10-20(24(33)37)31-21(34)15-30-23(36)19(11-13-29-22(35)18-9-4-5-12-28-18)32-40(38,39)16-17-7-2-1-3-8-17/h1-5,7-9,12,19-20,24,32,37H,6,10-11,13-16H2,(H3,26,27)(H,29,35)(H,30,36)(H,31,34)/t19-,20+,24?/m1/s1
Stored Murcko scaffold: n1ccccc1[CH]NCCC([CH]NC[CH]NC2CNCCC2)NSCc3ccccc3

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.878; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2493