Molecule card · MolClass #17559
3123772
3123772: 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
- 17559
- InChIKey
- CMGJYRSVFRAOEU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1CC(CC1(=O))c4nc2ccccc2n4(Cc3ccc(F)cc3)
- Standard InChI
- InChI=1S/C21H20FN3O/c1-2-11-24-14-16(12-20(24)26)21-23-18-5-3-4-6-19(18)25(21)13-15-7-9-17(22)10-8-15/h2-10,16H,1,11-14H2
- Stored Murcko scaffold
- [N]1[CH]CC(c2nc3ccccc3n2Cc4ccccc4)C1
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.
- 866105#48848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.14
- 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 · 3123772