Molecule card · MolClass #16578
1706192
1706192: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16578
- InChIKey
- QDVQTHYNFLUGOV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc4nc2ccccc2c5nnc(c3ccccc3(F))n45
- Standard InChI
- InChI=1S/C22H16FN5O/c1-29-15-12-10-14(11-13-15)24-22-25-19-9-5-3-7-17(19)21-27-26-20(28(21)22)16-6-2-4-8-18(16)23/h2-13H,1H3,(H,24,25)
- Stored Murcko scaffold
- n1nc2c3ccccc3nc(Nc4ccccc4)n2c1-c5ccccc5
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
- 1
- 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
- 64.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.466
- 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 · 1706192