Molecule card · MolClass #25869
22405515
22405515: 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
- 22405515Antifungal Pump Inhibitors · compound_name22405515Mitochondrial Fusion · compound_name
- MolClass ID
- 25869
- InChIKey
- DLMOVPAUHQQYHA-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(O)(C=C1)C2=CC(=O)c3c(O)cc(O)cc3(O2)
- Standard InChI
- InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1C3C=C[CH]C=C3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.464
- 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 · 22405515
Mitochondrial Fusion
Dataset #19 · 22405515