Molecule card · MolClass #18176
1198216
1198216: 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
- 18176
- InChIKey
- IORHNOMBKHMICD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(Oc2ccccc12)c3cccc(c3)I
- Standard InChI
- InChI=1S/C14H10INO2/c15-10-5-3-4-9(8-10)14-16-13(17)11-6-1-2-7-12(11)18-14/h1-8,14H,(H,16,17)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.637
- 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 · 1198216