Molecule card · MolClass #24622
1761-1089
1761-1089: 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
- Imported compound names
- 1761-1089Compound aggregation · compound_name
- MolClass ID
- 24622
- InChIKey
- UNCVKDBYFGAKKD-QJOMJCCJSA-N
- Canonical SMILES
- CCC(Cc1ccccc1)=NNC(=O)CCC(=O)Nc2ccc(cc2)I
- Standard InChI
- InChI=1S/C20H22IN3O2/c1-2-17(14-15-6-4-3-5-7-15)23-24-20(26)13-12-19(25)22-18-10-8-16(21)9-11-18/h3-11H,2,12-14H2,1H3,(H,22,25)(H,24,26)/b23-17-
- Stored Murcko scaffold
- N(=CCc1ccccc1)N[CH]CC[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.32
- 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.
Compound aggregation
Dataset #16 · 1761-1089