Molecule card · MolClass #18397
1988517
1988517: 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
- 18397
- InChIKey
- RAOWXHLLFLAUOF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc1occc1n3(CC(=O)Nc2ccc(F)cc2(F))
- Standard InChI
- InChI=1S/C16H12F2N2O4/c1-23-16(22)13-7-14-12(4-5-24-14)20(13)8-15(21)19-11-3-2-9(17)6-10(11)18/h2-7H,8H2,1H3,(H,19,21)
- Stored Murcko scaffold
- o1ccc2c1ccn2C[CH]Nc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.139
- 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 · 1988517