Molecule card · MolClass #16091
3036460
3036460: 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
- 16091
- InChIKey
- AHQULGQCROORAY-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)c3nc(oc3(c1ccccc12))c4ccccc4I
- Standard InChI
- InChI=1S/C17H11IN2O2/c1-20-13-9-5-3-7-11(13)15-14(17(20)21)19-16(22-15)10-6-2-4-8-12(10)18/h2-9H,1H3
- Stored Murcko scaffold
- n1c(oc-2c1[CH]Nc3ccccc23)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.022
- 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 · 3036460