Molecule card · MolClass #16927

1172295

1172295: 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: 16927
InChIKey: JNDAODAPMCHYCC-UHFFFAOYSA-N
Canonical SMILES: CCc3c(C)c(C#N)c4nc1ccccc1n4(c3(Nc2ccc(F)cc2))
Standard InChI: InChI=1S/C21H17FN4/c1-3-16-13(2)17(12-23)21-25-18-6-4-5-7-19(18)26(21)20(16)24-15-10-8-14(22)9-11-15/h4-11,24H,3H2,1-2H3
Stored Murcko scaffold: n1c2ccccc2n3c1cccc3Nc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.06; 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 · 1172295