Molecule card · MolClass #16776
1908483
1908483: 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
- 16776
- InChIKey
- AKUZNPMFZBSLQC-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(NCCNC1NCC(CC1Cl)C(F)(F)F)C(=O)c3ccccc23
- Standard InChI
- InChI=1S/C18H13ClF3N3O2/c19-13-7-10(18(20,21)22)9-25-17(13)24-6-5-23-14-8-15(26)11-3-1-2-4-12(11)16(14)27/h1-4,7-9,23H,5-6H2,(H,24,25)
- Stored Murcko scaffold
- n1ccccc1NCCNc2ccc3ccccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.764 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.574
- 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 · 1908483