Molecule card · MolClass #28377
24823084
24823084: 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
- 24823084Antifungal Pump Inhibitors · compound_name24823084Mitochondrial Fusion · compound_name
- MolClass ID
- 28377
- InChIKey
- ZKFWBQZWZFPJSL-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC3CC(C)(CN3(Cc2c(O)ccc1ccccc12))C4)
- Standard InChI
- InChI=1S/C21H27NO/c1-20(2)10-16-11-21(3,13-20)14-22(16)12-18-17-7-5-4-6-15(17)8-9-19(18)23/h4-9,16,23H,10-14H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2CN3CC4CCCC3C4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.423
- 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 · 24823084
Mitochondrial Fusion
Dataset #19 · 24823084