Molecule card · MolClass #18030
3041005
3041005: 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
- 18030
- InChIKey
- CTGHQYZOYRGRHK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2c(nc1ccccn12)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C15H12FN3O/c1-10(20)17-15-14(11-5-7-12(16)8-6-11)18-13-4-2-3-9-19(13)15/h2-9H,1H3,(H,17,20)
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this 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
- 46.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.012
- 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 · 3041005