Molecule card · MolClass #19349

843

843: 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: 19349
InChIKey: DJSUIUCALYJEJI-UODIDJSMSA-N
Canonical SMILES: NC(=N)NCCCC2NC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)CCCCCCCCCCNC(=O)C2(=O))
Standard InChI: InChI=1S/C32H49N7O5/c33-32(34)36-20-12-16-24-28(41)30(43)35-19-11-6-4-2-1-3-5-10-18-27(40)37-25(22-23-14-8-7-9-15-23)31(44)39-21-13-17-26(39)29(42)38-24/h7-9,14-15,24-26H,1-6,10-13,16-22H2,(H,35,43)(H,37,40)(H,38,42)(H4,33,34,36)/t24-,25+,26-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N3CCCC3[CH]NC[CH][CH]NCCCCCCCCCC[CH]N2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 611.777 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.854; 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 · 843