Molecule card · MolClass #15406
1985481
1985481: 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
- 15406
- InChIKey
- DIEBIGMAPNICNW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)oc3c(ncnc23)Oc4cccc(c4)Cl
- Standard InChI
- InChI=1S/C16H9ClN2O2/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15/h1-9H
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1Oc4ccccc4
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.
- 865282#31249
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.708 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.048
- 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 · 1985481