Molecule card · MolClass #17048
1122737
1122737: 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
- 17048
- InChIKey
- WHMDSTSMZBRAOK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Cn4c5ccccc5(c3CCc2nonc2c34)
- Standard InChI
- InChI=1S/C19H15N3O/c1-2-6-13(7-3-1)12-22-17-9-5-4-8-14(17)15-10-11-16-18(19(15)22)21-23-20-16/h1-9H,10-12H2
- Stored Murcko scaffold
- n1onc2c1-c3c(c4ccccc4n3Cc5ccccc5)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.979
- 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 · 1122737