Molecule card · MolClass #27364
851128
851128: 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
- 851128Antifungal Pump Inhibitors · compound_name851128Mitochondrial Fusion · compound_name
- MolClass ID
- 27364
- InChIKey
- GZGDWGHQWNZRJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(on1)C3C(=O)CC(=O)CC3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H15NO3/c1-10-7-15(20-17-10)16-13(8-12(18)9-14(16)19)11-5-3-2-4-6-11/h2-7,13,16H,8-9H2,1H3
- Stored Murcko scaffold
- n1oc(cc1)C2[CH]C[CH]CC2c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.242
- 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 · 851128
Mitochondrial Fusion
Dataset #19 · 851128