Molecule card · MolClass #26176
850803
850803: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 850803Antifungal Pump Inhibitors · compound_name850803Mitochondrial Fusion · compound_name
- MolClass ID
- 26176
- InChIKey
- IAJGXTBRJDRNCF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2NC(C)=CC(C)=Nc2(c1)
- Standard InChI
- InChI=1S/C12H14N2/c1-8-4-5-11-12(6-8)14-10(3)7-9(2)13-11/h4-7,13H,1-3H3
- Stored Murcko scaffold
- N1=CC=CNc2ccccc12
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.
- 2075186#15552
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.443
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 850803
Mitochondrial Fusion
Dataset #19 · 850803