Molecule card · MolClass #29293
4259804
4259804: 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
- 4259804Antifungal Pump Inhibitors · compound_name4259804Mitochondrial Fusion · compound_name
- MolClass ID
- 29293
- InChIKey
- ICCBGFWJTALFFU-UVTDQMKNSA-N
- Canonical SMILES
- O=C2NC(=Cc1ccccc1)c3ccccc23
- Standard InChI
- InChI=1S/C15H11NO/c17-15-13-9-5-4-8-12(13)14(16-15)10-11-6-2-1-3-7-11/h1-10H,(H,16,17)/b14-10-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2N[CH]c3ccccc32
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
- 2
- 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
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.508
- 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 · 4259804
Mitochondrial Fusion
Dataset #19 · 4259804