Molecule card · MolClass #15346

1911889

1911889: 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: 15346
InChIKey: XPWMKOPJXKUWEQ-UHFFFAOYSA-N
Canonical SMILES: N#Cc1cnn2cc(CCCO)c(nc12)C(F)(F)F
Standard InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)9-7(2-1-3-19)6-18-10(17-9)8(4-15)5-16-18/h5-6,19H,1-3H2
Stored Murcko scaffold: n1cccn2nccc12

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.

26033#11217
1933694#14764
2062818#14884
1950452#14965
3027311#15320
1911335#15737
24804268#26127
24792298#27163
24790985#27388
24824579#27818
24820572#28096
846578#28999
14737753#29810
4240865#31545
26728706#32247
14739322#32837
24821340#33263
4257960#35850
24830278#35935
24821168#35945

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.832; 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.

Auto-fluorescence Prediction
Dataset #13 · 1911889