Molecule card · MolClass #31665
24820665
24820665: 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
- 24820665Antifungal Pump Inhibitors · compound_name24820665Mitochondrial Fusion · compound_name
- MolClass ID
- 31665
- InChIKey
- OYJSWGKSOSHWLB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2CC(O)=C(C(=O)C2n3cncn3)C5NCCc4ccccc45
- Standard InChI
- InChI=1S/C24H24N4O3/c1-31-17-8-6-16(7-9-17)19-12-20(29)21(24(30)23(19)28-14-25-13-27-28)22-18-5-3-2-4-15(18)10-11-26-22/h2-9,13-14,19,22-23,26,29H,10-12H2,1H3
- Stored Murcko scaffold
- n1cnn(c1)C2[CH]C(=CCC2c3ccccc3)C4NCCc5ccccc54
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.
- 24819150#37433
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.839
- 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 · 24820665
Mitochondrial Fusion
Dataset #19 · 24820665