Molecule card · MolClass #29016
22405324
22405324: 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
- 22405324Antifungal Pump Inhibitors · compound_name22405324Mitochondrial Fusion · compound_name
- MolClass ID
- 29016
- InChIKey
- YWWNMMGRLPHMPZ-MDZDMXLPSA-N
- Canonical SMILES
- Cc2ccc(C)c(C=CC(=O)C=1C=CC=CC(=O)C=1(O))c2
- Standard InChI
- InChI=1S/C18H16O3/c1-12-7-8-13(2)14(11-12)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+
- Stored Murcko scaffold
- C1=CC=CC(=C[CH]1)[CH]C=Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.036
- 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 · 22405324
Mitochondrial Fusion
Dataset #19 · 22405324