Molecule card · MolClass #16918

3119481

3119481: 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: 16918
InChIKey: YZRWADNIBVTZDQ-UHFFFAOYSA-N
Canonical SMILES: Cn3c4ccccc4(c2CNN(CNC(=O)Nc1ccc(F)cc1)C(=O)c23)
Standard InChI: InChI=1S/C19H16FN5O2/c1-24-16-5-3-2-4-14(16)15-10-22-25(18(26)17(15)24)11-21-19(27)23-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H2,21,23,27)
Stored Murcko scaffold: N1=Cc2c([CH]N1CN[CH]Nc3ccccc3)[nH]c4ccccc42

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.615; 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 · 3119481