Molecule card · MolClass #33756
24803128
24803128: 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
- 24803128Antifungal Pump Inhibitors · compound_name24803128Mitochondrial Fusion · compound_name
- MolClass ID
- 33756
- InChIKey
- CFJKVVGMVJHFFV-UHFFFAOYSA-N
- Canonical SMILES
- CN3CCCC(C#CC(O)(c1ccccc1)c2ccccc2)C3
- Standard InChI
- InChI=1S/C21H23NO/c1-22-16-8-9-18(17-22)14-15-21(23,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,23H,8-9,16-17H2,1H3
- Stored Murcko scaffold
- C(#CC1CNCCC1)C(c2ccccc2)c3ccccc3
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
- 305.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.758
- 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 · 24803128
Mitochondrial Fusion
Dataset #19 · 24803128