Molecule card · MolClass #11862
1922439
1922439: 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
- 11862
- InChIKey
- HDFJXGCPJXWADL-CXUHLZMHSA-N
- Canonical SMILES
- Oc1ccccc1C(=O)NN=Cc2ccc(cc2)I
- Standard InChI
- InChI=1S/C14H11IN2O2/c15-11-7-5-10(6-8-11)9-16-17-14(19)12-3-1-2-4-13(12)18/h1-9,18H,(H,17,19)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.154 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.329
- 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.
BetaCell Transdifferentiation
Dataset #11 · 1922439