Molecule card · MolClass #28908
22413391
22413391: 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
- 22413391Antifungal Pump Inhibitors · compound_name22413391Mitochondrial Fusion · compound_name
- MolClass ID
- 28908
- InChIKey
- ONQQYFYIKCBECT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC3C(CC1N3(Cc2ccccc2))c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C21H19NO3/c23-19-8-7-17-16(15-6-9-20-21(10-15)25-13-24-20)11-18(19)22(17)12-14-4-2-1-3-5-14/h1-10,16-18H,11-13H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C3CC4[CH]C=CC3N4Cc5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.065
- 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 · 22413391
Mitochondrial Fusion
Dataset #19 · 22413391