Molecule card · MolClass #18694

178

178: 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: 18694
InChIKey: JGKDGRZVRGTIIF-OQASYWHQSA-N
Canonical SMILES: CCOC(=O)CCC(=O)N(CC=Cc1cccc(c1)C(=N)N)c3ccc(OC2CCN(CC2)C(C)=N)c(c3)C(F)(F)F
Standard InChI: InChI=1S/C30H36F3N5O4/c1-3-41-28(40)12-11-27(39)38(15-5-7-21-6-4-8-22(18-21)29(35)36)23-9-10-26(25(19-23)30(31,32)33)42-24-13-16-37(17-14-24)20(2)34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H3,35,36)/b7-5+,34-20?
Stored Murcko scaffold: [N](c1ccc(OC2CCNCC2)cc1)CC=Cc3ccccc3

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.

174#18690
175#18691
179#18695
2157#20621
3266#21679

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 587.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.688; 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 · 178