Molecule card · MolClass #27995
24802617
24802617: 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
- 24802617Antifungal Pump Inhibitors · compound_name24802617Mitochondrial Fusion · compound_name
- MolClass ID
- 27995
- InChIKey
- KUOOSYMFWFFGIV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CC(C)(C)N3C(=O)C(=O)C=C3(c2(cc1(OC)))
- Standard InChI
- InChI=1S/C16H17NO4/c1-16(2)8-9-5-13(20-3)14(21-4)6-10(9)11-7-12(18)15(19)17(11)16/h5-7H,8H2,1-4H3
- Stored Murcko scaffold
- c1ccc2c(c1)-c3cccn3CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.609
- 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 · 24802617
Mitochondrial Fusion
Dataset #19 · 24802617