Molecule card · MolClass #17627
1973951
1973951: 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
- 17627
- InChIKey
- KKHSVEODDKEBHK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC=1CC(O)(N(N=1)C(=O)COc2ccccc2(C))C(F)(F)F
- Standard InChI
- InChI=1S/C17H21F3N2O3/c1-3-4-8-13-10-16(24,17(18,19)20)22(21-13)15(23)11-25-14-9-6-5-7-12(14)2/h5-7,9,24H,3-4,8,10-11H2,1-2H3
- Stored Murcko scaffold
- N1=CCCN1[CH]COc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.32
- 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 · 1973951