Molecule card · MolClass #5771

100490-36-6

100490-36-6: 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: 5771
InChIKey: WUWFMDMBOJLQIV-UHFFFAOYSA-N
Canonical SMILES: NC1CCN(C1)c2nc4c(cc2(F))C(=O)C(=CN4(c3ccc(F)cc3(F)))C(=O)O
Standard InChI: InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
Stored Murcko scaffold: n1c(ccc2[CH]C=CN(c3ccccc3)c12)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.

1983383#17643

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.046; 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.

Toxicity Benchmark
Dataset #5 · 100490-36-6