Molecule card · MolClass #16632
1568831
1568831: 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
- 16632
- InChIKey
- NCNGDJSBCZWSFY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(Nc2cccc(F)c12)C4CCCNC4(Oc3ccccc3)
- Standard InChI
- InChI=1S/C19H11FN2O3/c20-14-9-4-10-15-16(14)19(23)25-18(22-15)13-8-5-11-21-17(13)24-12-6-2-1-3-7-12/h1-11H
- Stored Murcko scaffold
- n1cccc(c1Oc2ccccc2)C3=Nc4ccccc4[CH]O3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.084
- 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 · 1568831