Molecule card · MolClass #15604
1335943
1335943: 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
- 15604
- InChIKey
- FOCXBYSXUCIARP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3ncnc(Nc1ccc(cc1)I)c3(c2)
- Standard InChI
- InChI=1S/C15H12IN3/c1-10-2-7-14-13(8-10)15(18-9-17-14)19-12-5-3-11(16)4-6-12/h2-9H,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccccc13
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.
- LOPAC 01247#1045
- 676#15239
- 1385678#16384
- ZINC11756937#23432
- 24781813#34726
- 17415301#50913
- 17416180#50914
- Erlotinib#81577
- Clc1ccc(Nc2ncnc3ccccc23)cc1#151140
- CC(=O)c1cccc(Nc2ncnc3ccccc23)c1#151141
- FC(F)(F)c1cccc(Nc2ncnc3ccc(Br)cc23)c1#151225
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.153
- 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 · 1335943