Molecule card · MolClass #19199

689

689: 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: 19199
InChIKey: CTTOKHCJNJMEPL-UHFFFAOYSA-N
Canonical SMILES: Cc3c(F)c(nc(Oc1cccc(c1)C(=O)N2CCCC2)c3(F))Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C24H22F2N4O3/c1-14-19(25)22(32-17-8-4-6-15(12-17)21(27)28)29-23(20(14)26)33-18-9-5-7-16(13-18)24(31)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H3,27,28)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)[CH]N4CCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 101.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.399; 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 · 689