Molecule card · MolClass #14623
3574458
3574458: 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
- 14623
- InChIKey
- GCRDLXBGJHAQMX-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc4OCOc4(c3))
- Standard InChI
- InChI=1S/C20H14N2O3/c21-12-2-4-14-17(8-12)25-18-9-13(22)3-5-15(18)20(14)11-1-6-16-19(7-11)24-10-23-16/h1-9,21H,10,22H2
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccc4OCOc4c3)=c5ccccc15
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.
- 3574237#14597
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.008
- 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 · 3574458