Molecule card · MolClass #29211
24824280
24824280: 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
- 24824280Antifungal Pump Inhibitors · compound_name24824280Mitochondrial Fusion · compound_name
- MolClass ID
- 29211
- InChIKey
- FNNBYKQCHDQXOO-UHFFFAOYSA-N
- Canonical SMILES
- CC(c2c(O)nc1ccccc1c2(O))C3(C)(CCC(O)C(C)(C)O3)
- Standard InChI
- InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)CC3OCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.365
- 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 · 24824280
Mitochondrial Fusion
Dataset #19 · 24824280