Molecule card · MolClass #14581
3574143
3574143: 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
- 14581
- InChIKey
- CCJZVWRJKXCWDS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2cc(ccc2(c1))C=4c5ccc(N)cc5(OC3=CC(=N)C=CC3=4)
- Standard InChI
- InChI=1S/C24H18N2O2/c1-27-19-7-4-14-10-16(3-2-15(14)11-19)24-20-8-5-17(25)12-22(20)28-23-13-18(26)6-9-21(23)24/h2-13,25H,26H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccc4ccccc4c3)=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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.7
- 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 · 3574143