Molecule card · MolClass #15619
1213849
1213849: 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
- 15619
- InChIKey
- AHMGPSIQEKWGIO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc3nc(CNc1ccc(cc1)I)cn23
- Standard InChI
- InChI=1S/C15H14IN3/c1-11-3-2-4-15-18-14(10-19(11)15)9-17-13-7-5-12(16)6-8-13/h2-8,10,17H,9H2,1H3
- Stored Murcko scaffold
- n1c2ccccn2cc1CNc3ccccc3
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.
- 4255918#33462
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.249
- 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 · 1213849