Molecule card · MolClass #11864
1936274
1936274: 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
- 11864
- InChIKey
- UQLGATAAIPGKPM-CXUHLZMHSA-N
- Canonical SMILES
- O=C(NN=Cc1ccccc1Cl)C2CCCCN2
- Standard InChI
- InChI=1S/C13H10ClN3O/c14-11-6-2-1-5-10(11)9-16-17-13(18)12-7-3-4-8-15-12/h1-9H,(H,17,18)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ncccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.317
- 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 · 1936274