Molecule card · MolClass #16026
1277363
1277363: 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
- 16026
- InChIKey
- VYYXRFPUDAHYMD-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1cccc(c1)NCn3cnc2ccccc23
- Standard InChI
- InChI=1S/C15H13N3O2/c19-15(20)11-4-3-5-12(8-11)16-9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10,16H,9H2,(H,19,20)
- Stored Murcko scaffold
- n1cn(c2ccccc12)CNc3ccccc3
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.
- 1608001#12933
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.427
- 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 · 1277363