Molecule card · MolClass #30907
22404663
22404663: 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
- 22404663Antifungal Pump Inhibitors · compound_name22404663Mitochondrial Fusion · compound_name
- MolClass ID
- 30907
- InChIKey
- OBVDOZGICBHYSV-UHFFFAOYSA-N
- Canonical SMILES
- COC3=C(C)Oc2c(ccc1OC(C)Cc12)C3(=O)
- Standard InChI
- InChI=1S/C14H14O4/c1-7-6-10-11(17-7)5-4-9-12(15)13(16-3)8(2)18-14(9)10/h4-5,7H,6H2,1-3H3
- Stored Murcko scaffold
- O1C=C[CH]c2ccc3OCCc3c12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.376
- 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 · 22404663
Mitochondrial Fusion
Dataset #19 · 22404663