Molecule card · MolClass #18096
3022967
3022967: 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
- 18096
- InChIKey
- YPJWLQQPLRXNSQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(NC(O1)c2cccc(c2)I)c3cccs3
- Standard InChI
- InChI=1S/C14H8INO2S/c15-10-4-1-3-9(7-10)14-16-11(8-13(17)18-14)12-5-2-6-19-12/h1-8H
- Stored Murcko scaffold
- N1=C(O[CH]C=C1c2sccc2)c3ccccc3
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
- 3
- 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
- 45.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.011
- 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 · 3022967