Molecule card · MolClass #14559
3574009
3574009: 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
- 14559
- InChIKey
- WAXRFXAJCOGFLJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=C5C=CC(=N)C=C5(Oc2cc(ccc23)N4CCCCC4)
- Standard InChI
- InChI=1S/C25H24N2O/c1-17-5-7-18(8-6-17)25-21-11-9-19(26)15-23(21)28-24-16-20(10-12-22(24)25)27-13-3-2-4-14-27/h5-12,15-16,26H,2-4,13-14H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2=C(c3ccccc3)c4ccc(cc14)N5CCCCC5
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.
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
- 36.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.966
- 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 · 3574009