Molecule card · MolClass #14597
3574237
3574237: 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
- 14597
- InChIKey
- FTRIPSOOXBNOOE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc4OCOc4(c3))
- Standard InChI
- InChI=1S/C22H18N2O3/c1-24(2)15-5-7-17-20(11-15)27-19-10-14(23)4-6-16(19)22(17)13-3-8-18-21(9-13)26-12-25-18/h3-11,23H,12H2,1-2H3
- 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.
- 3574458#14623
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 54.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.034
- 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 · 3574237