Molecule card · MolClass #17062
3024624
3024624: 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
- 17062
- InChIKey
- OLMLEIUYSMYMLH-UHFFFAOYSA-N
- Canonical SMILES
- FC3NC(Nc1ccccc1)C2Oc4ccccc4(OC2C3Cl)
- Standard InChI
- InChI=1S/C17H10ClFN2O2/c18-13-14-15(23-12-9-5-4-8-11(12)22-14)17(21-16(13)19)20-10-6-2-1-3-7-10/h1-9H,(H,20,21)
- Stored Murcko scaffold
- n1ccc2Oc3ccccc3Oc2c1Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.725 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 · 3024624