Molecule card · MolClass #17823
1929884
1929884: 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
- 17823
- InChIKey
- HIXXYANSZXKFJT-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc(c(cc4(NC(=O)c1cc2NC(CC(n2(n1))C(F)(F)F)c3ccccc3))OC)Cl
- Standard InChI
- InChI=1S/C22H20ClF3N4O3/c1-32-17-9-15(18(33-2)8-13(17)23)28-21(31)16-11-20-27-14(12-6-4-3-5-7-12)10-19(22(24,25)26)30(20)29-16/h3-9,11,14,19,27H,10H2,1-2H3,(H,28,31)
- Stored Murcko scaffold
- n1c([CH]Nc2ccccc2)cc3NC(c4ccccc4)CCn13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 480.868 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.999
- 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 · 1929884