Molecule card · MolClass #29087
22404099
22404099: 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
- 22404099Antifungal Pump Inhibitors · compound_name22404099Mitochondrial Fusion · compound_name
- MolClass ID
- 29087
- InChIKey
- RJQZZETUEWXOLB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)C(=C([O-])c2ccc(cc2)Cl)[n+]3ccc4ccccc4(c3)
- Standard InChI
- InChI=1S/C24H16ClNO2/c25-21-12-10-19(11-13-21)24(28)22(23(27)18-7-2-1-3-8-18)26-15-14-17-6-4-5-9-20(17)16-26/h1-16H
- Stored Murcko scaffold
- c1ccc(cc1)C=C([CH]c2ccccc2)[n+]3ccc4ccccc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.676
- 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 · 22404099
Mitochondrial Fusion
Dataset #19 · 22404099