Molecule card · MolClass #29560
24804953
24804953: 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
- 24804953Antifungal Pump Inhibitors · compound_name24804953Mitochondrial Fusion · compound_name
- MolClass ID
- 29560
- InChIKey
- KGONFWPDBWNIGD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n2c(C)c3C(=O)C=CC=C(OC)c3(c2(C))
- Standard InChI
- InChI=1S/C19H19NO3/c1-12-18-16(21)9-6-10-17(23-4)19(18)13(2)20(12)14-7-5-8-15(11-14)22-3/h5-11H,1-4H3
- Stored Murcko scaffold
- C=1C=Cc2cn(cc2[CH]C1)-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.
- 24803374#40648
- CCOC1=CC=CC(=O)c2c(C)n(c(C)c12)c1ccc(OC)cc1#150966
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
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.794
- 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 · 24804953
Mitochondrial Fusion
Dataset #19 · 24804953