Molecule card · MolClass #28199
858603
858603: 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
- 858603Antifungal Pump Inhibitors · compound_name858603Mitochondrial Fusion · compound_name
- MolClass ID
- 28199
- InChIKey
- JRCPMUSCEXCKRZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C=2CC(C)(Nc3ccccc3(N=2))c4ccc(C)o4
- Standard InChI
- InChI=1S/C20H20N2O2/c1-13-8-10-18(23-13)17-12-20(3,19-11-9-14(2)24-19)22-16-7-5-4-6-15(16)21-17/h4-11,22H,12H2,1-3H3
- Stored Murcko scaffold
- N=1c2ccccc2NC(c3occc3)CC1c4occc4
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
- 50.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.615
- 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 · 858603
Mitochondrial Fusion
Dataset #19 · 858603