Molecule card · MolClass #14562
3574023
3574023: 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
- 14562
- InChIKey
- FTFQAXKYNIWPKW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cnc(o2)c4cc(nc3ccccc34)c5ccccc5
- Standard InChI
- InChI=1S/C25H18N2O2/c1-28-19-13-11-18(12-14-19)24-16-26-25(29-24)21-15-23(17-7-3-2-4-8-17)27-22-10-6-5-9-20(21)22/h2-16H,1H3
- Stored Murcko scaffold
- n1cc(oc1-c2cc(nc3ccccc32)-c4ccccc4)-c5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.805
- 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 · 3574023