Molecule card · MolClass #20386

1915

1915: 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: 20386
InChIKey: PSTVIFICYNSMMG-SXOMAYOGSA-N
Canonical SMILES: CCCCCCOC(=O)CNC(CCc1cccc[n+]1([O-]))C(=O)N3CCCC3(C(=O)NCc2cc(ccc2(CN))Cl)
Standard InChI: InChI=1S/C30H42ClN5O5/c1-2-3-4-7-17-41-28(37)21-33-26(14-13-25-9-5-6-16-36(25)40)30(39)35-15-8-10-27(35)29(38)34-20-23-18-24(31)12-11-22(23)19-32/h5-6,9,11-12,16,18,26-27,33H,2-4,7-8,10,13-15,17,19-21,32H2,1H3,(H,34,38)/t26-,27+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCCc3cccc[nH+]3)CCC2

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.

1914#20385
3085#21503
3346#21752
3942#22308
4706#23039

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.139 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.295; 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 · 1915