Molecule card · MolClass #17587
2066833
2066833: 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
- 17587
- InChIKey
- FFULMAYBOSSJMZ-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)NCCc3nc1ccccc1n3(Cc2c(F)cccc2Cl)
- Standard InChI
- InChI=1S/C19H19ClFN3O2/c1-26-12-19(25)22-10-9-18-23-16-7-2-3-8-17(16)24(18)11-13-14(20)5-4-6-15(13)21/h2-8H,9-12H2,1H3,(H,22,25)
- Stored Murcko scaffold
- n1cn(c2ccccc12)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.076
- 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 · 2066833