Molecule card · MolClass #14571
3574069
3574069: 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
- 14571
- InChIKey
- HYCUZXJEWBIBBE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc(cc3)Oc4ccccc4)
- Standard InChI
- InChI=1S/C27H22N2O2/c1-29(2)20-11-15-24-26(17-20)31-25-16-19(28)10-14-23(25)27(24)18-8-12-22(13-9-18)30-21-6-4-3-5-7-21/h3-17,28H,1-2H3
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)C=3c4ccccc4Oc5ccccc53
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.
- 3574139#14580
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.026
- 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 · 3574069