Molecule card · MolClass #14926

1933740

1933740: 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: 14926
InChIKey: AFOHMDCGLBBQGB-VXLYETTFSA-N
Canonical SMILES: Cc1cc(C)n(n1)c3cc(NN=Cc2cccc(F)c2)nc(C)n3
Standard InChI: InChI=1S/C17H17FN6/c1-11-7-12(2)24(23-11)17-9-16(20-13(3)21-17)22-19-10-14-5-4-6-15(18)8-14/h4-10H,1-3H3,(H,20,21,22)/b19-10+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc(c2)-n3nccc3

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.

1933829#14906
17407827#30188
17414060#42462
17403395#43742

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: 67.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.823; 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.

Auto-fluorescence Prediction
Dataset #13 · 1933740