Molecule card · MolClass #28109
4249825
4249825: 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
- 4249825Antifungal Pump Inhibitors · compound_name4249825Mitochondrial Fusion · compound_name
- MolClass ID
- 28109
- InChIKey
- ACSOCEKWTHPJOF-UHFFFAOYSA-N
- Canonical SMILES
- COc5ccc1c(CCc2c(noc12)C(=O)N4CC3(C)(CC4(CC(C)(C)C3)))c5
- Standard InChI
- InChI=1S/C23H28N2O3/c1-22(2)10-15-11-23(3,12-22)13-25(15)21(26)19-18-7-5-14-9-16(27-4)6-8-17(14)20(18)28-24-19/h6,8-9,15H,5,7,10-13H2,1-4H3
- Stored Murcko scaffold
- n1oc2-c3ccccc3CCc2c1[CH]N4CC5CCCC4C5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.057
- 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 · 4249825
Mitochondrial Fusion
Dataset #19 · 4249825