Molecule card · MolClass #18691

175

175: 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: 18691
InChIKey: DROPCIKBXHBPQC-OWOJBTEDSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCN(C(=O)CCC(=O)O)c2ccc(OC1CCN(CC1)CC(=O)O)c(c2)C(F)(F)F)c3
Standard InChI: InChI=1S/C28H31F3N4O7/c29-28(30,31)21-15-19(4-6-23(21)42-20-9-12-34(13-10-20)16-26(40)41)35(24(37)7-8-25(38)39)11-1-2-17-14-18(27(32)33)3-5-22(17)36/h1-6,14-15,20,36H,7-13,16H2,(H3,32,33)(H,38,39)(H,40,41)/b2-1+
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
178#18694
179#18695
2157#20621
3266#21679

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.756; 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 · 175