Molecule card · MolClass #30920
14724087
14724087: 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
- 14724087Antifungal Pump Inhibitors · compound_name14724087Mitochondrial Fusion · compound_name
- MolClass ID
- 30920
- InChIKey
- XGNIWAINDZATCD-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC3(C=Cc2c(ccc1ccccc12)O3)(Oc5ccccc45)
- Standard InChI
- InChI=1S/C20H13NO3/c22-19-16-7-3-4-8-17(16)23-20(21-19)12-11-15-14-6-2-1-5-13(14)9-10-18(15)24-20/h1-12H,(H,21,22)
- Stored Murcko scaffold
- O1c2ccccc2[CH]NC13Oc4ccc5ccccc5c4C=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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.479
- 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 · 14724087
Mitochondrial Fusion
Dataset #19 · 14724087