Molecule card · MolClass #26750
24797353
24797353: 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
- 24797353Antifungal Pump Inhibitors · compound_name24797353Mitochondrial Fusion · compound_name
- MolClass ID
- 26750
- InChIKey
- KZVVSRYIOMVFDW-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C(CO1)C3(O)(C(=O)Nc2ccccc23))
- Standard InChI
- InChI=1S/C15H17NO4/c1-14(2)7-12(17)10(8-20-14)15(19)9-5-3-4-6-11(9)16-13(15)18/h3-6,10,19H,7-8H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- O1CC[CH]C(C1)C2[CH]Nc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.723
- 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 · 24797353
Mitochondrial Fusion
Dataset #19 · 24797353