Molecule card · MolClass #17242

1569551

1569551: 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: 17242
InChIKey: GNNICPYNVXYZPH-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(c(C)n1c2ccccc2(F))C(=O)CC#N
Standard InChI: InChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-n2cccc2

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.

1984148#15255
2070501#15849
2075302#16722
2070078#17435
1948061#18007
14734873#27307
24782410#27811
17409803#28810
14733057#29623
26728398#29745
7977179#30800
24821736#30888
7972344#31402
847205#32502
24818315#32548
22404246#32638
17508950#33485
847834#37534
24818254#38925
14737429#39219

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.526; 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 · 1569551