Molecule card · MolClass #13454
1271756
1271756: 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
- 13454
- InChIKey
- DPNWAYPQULTRFO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2NC(CCC2(O))I
- Standard InChI
- InChI=1S/C12H10INO/c1-8-2-4-9(5-3-8)12-10(15)6-7-11(13)14-12/h2-7,15H,1H3
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this scaffold →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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.529
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1271756