Molecule card · MolClass #18695

179

179: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18695
InChIKey: RTTQFIGRYFHGSR-YMPLOWLPSA-N
Canonical SMILES: CCOC(=O)CCC(=O)N(CC=Cc1cc(ccc1(O))C(=N)N)c3ccc(OC2CCN(CC2)C(C)=N)c(c3)C(F)(F)F
Standard InChI: InChI=1S/C30H36F3N5O5/c1-3-42-28(41)11-10-27(40)38(14-4-5-20-17-21(29(35)36)6-8-25(20)39)22-7-9-26(24(18-22)30(31,32)33)43-23-12-15-37(16-13-23)19(2)34/h4-9,17-18,23,34,39H,3,10-16H2,1-2H3,(H3,35,36)/b5-4+,34-19?
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
178#18694
2157#20621
3266#21679

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 603.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.282; 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 · 179