Molecule card · MolClass #14580
3574139
3574139: 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
- 14580
- InChIKey
- NSPUCUQGKNMZPL-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc5c(c1)OC2=CC(=N)C=CC2=C5(c3ccc(cc3)Oc4ccccc4)
- Standard InChI
- InChI=1S/C25H18N2O2/c26-17-8-12-21-23(14-17)29-24-15-18(27)9-13-22(24)25(21)16-6-10-20(11-7-16)28-19-4-2-1-3-5-19/h1-15,26H,27H2
- 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.
- 3574069#14571
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5
- 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 · 3574139