Molecule card · MolClass #19188

678

678: 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: 19188
InChIKey: IOHKPLHIERUXSO-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(cc3(Oc2nc(Oc1cccc(c1)C(=N)N)c(F)c(C)c2(F)))N(C)C
Standard InChI: InChI=1S/C22H22F2N4O3/c1-12-18(23)21(30-15-7-5-6-13(10-15)20(25)26)27-22(19(12)24)31-17-11-14(28(2)3)8-9-16(17)29-4/h5-11H,1-4H3,(H3,25,26)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3ccccc3

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.

387#18900
413#18926
415#18928
436#18949
442#18955
443#18956
447#18960
448#18961
452#18965
456#18969
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
677#19187

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.202; 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 · 678